ptm_enrichment_analysis.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import numpy as np \n",
    "import seaborn as sns"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
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       "      <th>GENE</th>\n",
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       "      <th>uniprotID</th>\n",
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       "      <td>20q13.12</td>\n",
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       "      <td>28.08</td>\n",
       "      <td>...</td>\n",
       "      <td>P31946</td>\n",
       "      <td>TYR</td>\n",
       "      <td>21.0</td>\n",
       "      <td>11.100927</td>\n",
       "      <td>protonated</td>\n",
       "      <td>21.0</td>\n",
       "      <td>P31946</td>\n",
       "      <td>,P31040,P30086,P12931,P67775,P68402,O75317,Q3L...</td>\n",
       "      <td>1</td>\n",
       "      <td>0.000000</td>\n",
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       "      <th>3</th>\n",
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       "      <td>14-3-3 beta</td>\n",
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       "      <td>32.0</td>\n",
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       "      <td>0</td>\n",
       "      <td>15.828202</td>\n",
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       "      <th>4</th>\n",
       "      <td>4</td>\n",
       "      <td>4</td>\n",
       "      <td>YWHAB</td>\n",
       "      <td>14-3-3 beta</td>\n",
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       "      <td>20q13.12</td>\n",
       "      <td>S39-p</td>\n",
       "      <td>27442700</td>\n",
       "      <td>human</td>\n",
       "      <td>28.08</td>\n",
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       "      <td>Q9UHV9</td>\n",
       "      <td>0</td>\n",
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       "      <th>...</th>\n",
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       "      <th>436007</th>\n",
       "      <td>435125</td>\n",
       "      <td>435258</td>\n",
       "      <td>PRAP1</td>\n",
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       "      <td>27914389</td>\n",
       "      <td>human</td>\n",
       "      <td>17.21</td>\n",
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       "      <td>Q96NZ9</td>\n",
       "      <td>TYR</td>\n",
       "      <td>113.0</td>\n",
       "      <td>9.888425</td>\n",
       "      <td>protonated</td>\n",
       "      <td>113.0</td>\n",
       "      <td>Q96NZ9</td>\n",
       "      <td>Q96EQ0</td>\n",
       "      <td>0</td>\n",
       "      <td>19.475904</td>\n",
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       "    <tr>\n",
       "      <th>436008</th>\n",
       "      <td>435127</td>\n",
       "      <td>435260</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>P13727</td>\n",
       "      <td>11q12.1</td>\n",
       "      <td>T23-ga</td>\n",
       "      <td>27914778</td>\n",
       "      <td>human</td>\n",
       "      <td>25.21</td>\n",
       "      <td>...</td>\n",
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       "      <td>25.513050</td>\n",
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       "      <th>436009</th>\n",
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       "      <td>PRG2</td>\n",
       "      <td>PRG2</td>\n",
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       "      <td>11q12.1</td>\n",
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       "      <td>25.21</td>\n",
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       "      <td>24.0</td>\n",
       "      <td>P13727</td>\n",
       "      <td>Q86Z23</td>\n",
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       "      <td>27.206643</td>\n",
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       "    <tr>\n",
       "      <th>436010</th>\n",
       "      <td>435129</td>\n",
       "      <td>435262</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>P13727</td>\n",
       "      <td>11q12.1</td>\n",
       "      <td>T25-ga</td>\n",
       "      <td>27914784</td>\n",
       "      <td>human</td>\n",
       "      <td>25.21</td>\n",
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       "    <tr>\n",
       "      <th>436011</th>\n",
       "      <td>435308</td>\n",
       "      <td>435441</td>\n",
       "      <td>SPRING1</td>\n",
       "      <td>SPRING1</td>\n",
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       "      <td>12q24.22</td>\n",
       "      <td>T185-ga</td>\n",
       "      <td>27916207</td>\n",
       "      <td>human</td>\n",
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       "      <td>185.0</td>\n",
       "      <td>Q9H741</td>\n",
       "      <td>,Q14703,P29558</td>\n",
       "      <td>1</td>\n",
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       "</table>\n",
       "<p>436012 rows × 29 columns</p>\n",
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      ],
      "text/plain": [
       "        Unnamed: 0.1  Unnamed: 0     GENE      PROTEIN  ACC_ID HU_CHR_LOC  \\\n",
       "0                  0           0    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "1                  1           1    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "2                  2           2    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "3                  3           3    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "4                  4           4    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "...              ...         ...      ...          ...     ...        ...   \n",
       "436007        435125      435258    PRAP1        PRAP1  Q96NZ9    10q26.3   \n",
       "436008        435127      435260     PRG2         PRG2  P13727    11q12.1   \n",
       "436009        435128      435261     PRG2         PRG2  P13727    11q12.1   \n",
       "436010        435129      435262     PRG2         PRG2  P13727    11q12.1   \n",
       "436011        435308      435441  SPRING1      SPRING1  Q9H741   12q24.22   \n",
       "\n",
       "        MOD_RSD  SITE_GRP_ID ORGANISM  MW_kD  ... uniprotID   AA  res_number  \\\n",
       "0          T2-p     15718712    human  28.08  ...    P31946  THR         2.0   \n",
       "1          S6-p     15718709    human  28.08  ...    P31946  SER         6.0   \n",
       "2         Y21-p      3426383    human  28.08  ...    P31946  TYR        21.0   \n",
       "3         T32-p     23077803    human  28.08  ...    P31946  THR        32.0   \n",
       "4         S39-p     27442700    human  28.08  ...    P31946  SER        39.0   \n",
       "...         ...          ...      ...    ...  ...       ...  ...         ...   \n",
       "436007  Y113-ga     27914389    human  17.21  ...    Q96NZ9  TYR       113.0   \n",
       "436008   T23-ga     27914778    human  25.21  ...    P13727  THR        23.0   \n",
       "436009   S24-ga     27914781    human  25.21  ...    P13727  SER        24.0   \n",
       "436010   T25-ga     27914784    human  25.21  ...    P13727  THR        25.0   \n",
       "436011  T185-ga     27916207    human  23.59  ...    Q9H741  THR       185.0   \n",
       "\n",
       "               pK       state position  uniprot_id  \\\n",
       "0             NaN   undefined      2.0      P31946   \n",
       "1             NaN   undefined      6.0      P31946   \n",
       "2       11.100927  protonated     21.0      P31946   \n",
       "3             NaN   undefined     32.0      P31946   \n",
       "4             NaN   undefined     39.0      P31946   \n",
       "...           ...         ...      ...         ...   \n",
       "436007   9.888425  protonated    113.0      Q96NZ9   \n",
       "436008        NaN   undefined     23.0      P13727   \n",
       "436009        NaN   undefined     24.0      P13727   \n",
       "436010        NaN   undefined     25.0      P13727   \n",
       "436011        NaN   undefined    185.0      Q9H741   \n",
       "\n",
       "                                        closest_interface inside_interface  \\\n",
       "0                                                  P51114                0   \n",
       "1                                                 ,P31946                1   \n",
       "2       ,P31040,P30086,P12931,P67775,P68402,O75317,Q3L...                1   \n",
       "3                                                  O75317                0   \n",
       "4                                                  Q9UHV9                0   \n",
       "...                                                   ...              ...   \n",
       "436007                                             Q96EQ0                0   \n",
       "436008                                             Q86Z23                0   \n",
       "436009                                             Q86Z23                0   \n",
       "436010                                             Q86Z23                0   \n",
       "436011                                     ,Q14703,P29558                1   \n",
       "\n",
       "       distance_from_interface  \n",
       "0                    18.400596  \n",
       "1                     0.000000  \n",
       "2                     0.000000  \n",
       "3                    15.828202  \n",
       "4                    16.123331  \n",
       "...                        ...  \n",
       "436007               19.475904  \n",
       "436008               25.513050  \n",
       "436009               27.206643  \n",
       "436010               29.210871  \n",
       "436011                0.000000  \n",
       "\n",
       "[436012 rows x 29 columns]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "interfaces_data = pd.read_csv(\"/people/imal967/git_repos/pheno_analysis/results/merged_interfaces_FINAL2.csv\")\n",
    "interfaces_data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
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       "      <th></th>\n",
       "      <th>Unnamed: 0.1</th>\n",
       "      <th>Unnamed: 0</th>\n",
       "      <th>GENE</th>\n",
       "      <th>PROTEIN</th>\n",
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       "      <th>2</th>\n",
       "      <td>2</td>\n",
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       "      <td>20q13.12</td>\n",
       "      <td>Y21-p</td>\n",
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       "      <td>human</td>\n",
       "      <td>28.08</td>\n",
       "      <td>...</td>\n",
       "      <td>P31946</td>\n",
       "      <td>TYR</td>\n",
       "      <td>21.0</td>\n",
       "      <td>11.100927</td>\n",
       "      <td>protonated</td>\n",
       "      <td>21.0</td>\n",
       "      <td>P31946</td>\n",
       "      <td>,2,15</td>\n",
       "      <td>1</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3</td>\n",
       "      <td>3</td>\n",
       "      <td>YWHAB</td>\n",
       "      <td>14-3-3 beta</td>\n",
       "      <td>P31946</td>\n",
       "      <td>20q13.12</td>\n",
       "      <td>T32-p</td>\n",
       "      <td>23077803</td>\n",
       "      <td>human</td>\n",
       "      <td>28.08</td>\n",
       "      <td>...</td>\n",
       "      <td>P31946</td>\n",
       "      <td>THR</td>\n",
       "      <td>32.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>undefined</td>\n",
       "      <td>32.0</td>\n",
       "      <td>P31946</td>\n",
       "      <td>10</td>\n",
       "      <td>0</td>\n",
       "      <td>12.921682</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>4</td>\n",
       "      <td>4</td>\n",
       "      <td>YWHAB</td>\n",
       "      <td>14-3-3 beta</td>\n",
       "      <td>P31946</td>\n",
       "      <td>20q13.12</td>\n",
       "      <td>S39-p</td>\n",
       "      <td>27442700</td>\n",
       "      <td>human</td>\n",
       "      <td>28.08</td>\n",
       "      <td>...</td>\n",
       "      <td>P31946</td>\n",
       "      <td>SER</td>\n",
       "      <td>39.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>undefined</td>\n",
       "      <td>39.0</td>\n",
       "      <td>P31946</td>\n",
       "      <td>,10</td>\n",
       "      <td>1</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>436007</th>\n",
       "      <td>435125</td>\n",
       "      <td>435258</td>\n",
       "      <td>PRAP1</td>\n",
       "      <td>PRAP1</td>\n",
       "      <td>Q96NZ9</td>\n",
       "      <td>10q26.3</td>\n",
       "      <td>Y113-ga</td>\n",
       "      <td>27914389</td>\n",
       "      <td>human</td>\n",
       "      <td>17.21</td>\n",
       "      <td>...</td>\n",
       "      <td>Q96NZ9</td>\n",
       "      <td>TYR</td>\n",
       "      <td>113.0</td>\n",
       "      <td>9.888425</td>\n",
       "      <td>protonated</td>\n",
       "      <td>113.0</td>\n",
       "      <td>Q96NZ9</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>22.441628</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>436008</th>\n",
       "      <td>435127</td>\n",
       "      <td>435260</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>P13727</td>\n",
       "      <td>11q12.1</td>\n",
       "      <td>T23-ga</td>\n",
       "      <td>27914778</td>\n",
       "      <td>human</td>\n",
       "      <td>25.21</td>\n",
       "      <td>...</td>\n",
       "      <td>P13727</td>\n",
       "      <td>THR</td>\n",
       "      <td>23.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>undefined</td>\n",
       "      <td>23.0</td>\n",
       "      <td>P13727</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>26.709694</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>436009</th>\n",
       "      <td>435128</td>\n",
       "      <td>435261</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>P13727</td>\n",
       "      <td>11q12.1</td>\n",
       "      <td>S24-ga</td>\n",
       "      <td>27914781</td>\n",
       "      <td>human</td>\n",
       "      <td>25.21</td>\n",
       "      <td>...</td>\n",
       "      <td>P13727</td>\n",
       "      <td>SER</td>\n",
       "      <td>24.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>undefined</td>\n",
       "      <td>24.0</td>\n",
       "      <td>P13727</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>29.435677</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>436010</th>\n",
       "      <td>435129</td>\n",
       "      <td>435262</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>PRG2</td>\n",
       "      <td>P13727</td>\n",
       "      <td>11q12.1</td>\n",
       "      <td>T25-ga</td>\n",
       "      <td>27914784</td>\n",
       "      <td>human</td>\n",
       "      <td>25.21</td>\n",
       "      <td>...</td>\n",
       "      <td>P13727</td>\n",
       "      <td>THR</td>\n",
       "      <td>25.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>undefined</td>\n",
       "      <td>25.0</td>\n",
       "      <td>P13727</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>30.474608</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>436011</th>\n",
       "      <td>435308</td>\n",
       "      <td>435441</td>\n",
       "      <td>SPRING1</td>\n",
       "      <td>SPRING1</td>\n",
       "      <td>Q9H741</td>\n",
       "      <td>12q24.22</td>\n",
       "      <td>T185-ga</td>\n",
       "      <td>27916207</td>\n",
       "      <td>human</td>\n",
       "      <td>23.59</td>\n",
       "      <td>...</td>\n",
       "      <td>Q9H741</td>\n",
       "      <td>THR</td>\n",
       "      <td>185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>undefined</td>\n",
       "      <td>185.0</td>\n",
       "      <td>Q9H741</td>\n",
       "      <td>,8</td>\n",
       "      <td>1</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>436012 rows × 29 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "        Unnamed: 0.1  Unnamed: 0     GENE      PROTEIN  ACC_ID HU_CHR_LOC  \\\n",
       "0                  0           0    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "1                  1           1    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "2                  2           2    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "3                  3           3    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "4                  4           4    YWHAB  14-3-3 beta  P31946   20q13.12   \n",
       "...              ...         ...      ...          ...     ...        ...   \n",
       "436007        435125      435258    PRAP1        PRAP1  Q96NZ9    10q26.3   \n",
       "436008        435127      435260     PRG2         PRG2  P13727    11q12.1   \n",
       "436009        435128      435261     PRG2         PRG2  P13727    11q12.1   \n",
       "436010        435129      435262     PRG2         PRG2  P13727    11q12.1   \n",
       "436011        435308      435441  SPRING1      SPRING1  Q9H741   12q24.22   \n",
       "\n",
       "        MOD_RSD  SITE_GRP_ID ORGANISM  MW_kD  ... uniprotID   AA  res_number  \\\n",
       "0          T2-p     15718712    human  28.08  ...    P31946  THR         2.0   \n",
       "1          S6-p     15718709    human  28.08  ...    P31946  SER         6.0   \n",
       "2         Y21-p      3426383    human  28.08  ...    P31946  TYR        21.0   \n",
       "3         T32-p     23077803    human  28.08  ...    P31946  THR        32.0   \n",
       "4         S39-p     27442700    human  28.08  ...    P31946  SER        39.0   \n",
       "...         ...          ...      ...    ...  ...       ...  ...         ...   \n",
       "436007  Y113-ga     27914389    human  17.21  ...    Q96NZ9  TYR       113.0   \n",
       "436008   T23-ga     27914778    human  25.21  ...    P13727  THR        23.0   \n",
       "436009   S24-ga     27914781    human  25.21  ...    P13727  SER        24.0   \n",
       "436010   T25-ga     27914784    human  25.21  ...    P13727  THR        25.0   \n",
       "436011  T185-ga     27916207    human  23.59  ...    Q9H741  THR       185.0   \n",
       "\n",
       "               pK       state position  uniprot_id  closest_pocket  \\\n",
       "0             NaN   undefined      2.0      P31946               2   \n",
       "1             NaN   undefined      6.0      P31946              10   \n",
       "2       11.100927  protonated     21.0      P31946           ,2,15   \n",
       "3             NaN   undefined     32.0      P31946              10   \n",
       "4             NaN   undefined     39.0      P31946             ,10   \n",
       "...           ...         ...      ...         ...             ...   \n",
       "436007   9.888425  protonated    113.0      Q96NZ9               1   \n",
       "436008        NaN   undefined     23.0      P13727               4   \n",
       "436009        NaN   undefined     24.0      P13727               4   \n",
       "436010        NaN   undefined     25.0      P13727               4   \n",
       "436011        NaN   undefined    185.0      Q9H741              ,8   \n",
       "\n",
       "       inside_pocket distance_from_pocket  \n",
       "0                  0            22.103256  \n",
       "1                  0            18.407673  \n",
       "2                  1             0.000000  \n",
       "3                  0            12.921682  \n",
       "4                  1             0.000000  \n",
       "...              ...                  ...  \n",
       "436007             0            22.441628  \n",
       "436008             0            26.709694  \n",
       "436009             0            29.435677  \n",
       "436010             0            30.474608  \n",
       "436011             1             0.000000  \n",
       "\n",
       "[436012 rows x 29 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pockets_data = pd.read_csv(\"/people/imal967/git_repos/pheno_analysis/results/merged_pockets_FINAL.csv\")\n",
    "pockets_data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(436012, 29)\n",
      "(162921, 29)\n",
      "(436012, 29)\n",
      "(45737, 29)\n"
     ]
    }
   ],
   "source": [
    "# isolating to only inside pocket or interface\n",
    "inside_pocket_df = pockets_data[pockets_data['inside_pocket'] == 1]\n",
    "inside_interface_df = interfaces_data[interfaces_data['inside_interface'] == 1]\n",
    "print(pockets_data.shape)\n",
    "print(inside_pocket_df.shape)\n",
    "print(interfaces_data.shape)\n",
    "print(inside_interface_df.shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 48,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>ACC_ID</th>\n",
       "      <th>GENE</th>\n",
       "      <th>PROTEIN</th>\n",
       "      <th>res_number</th>\n",
       "      <th>AA</th>\n",
       "      <th>closest_pocket</th>\n",
       "      <th>inside_pocket</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>A0A024RBG1</td>\n",
       "      <td>NUDT4B</td>\n",
       "      <td>NUDT4B</td>\n",
       "      <td>5.0, 128.0, 134.0, 143.0</td>\n",
       "      <td>LYS,LYS,LYS,LYS</td>\n",
       "      <td>,3,7,9,1,9</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>A0A075B759</td>\n",
       "      <td>PPIAL4E</td>\n",
       "      <td>PPIAL4E</td>\n",
       "      <td>93.0</td>\n",
       "      <td>THR</td>\n",
       "      <td></td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>A0A096LP55</td>\n",
       "      <td>UQCRHL</td>\n",
       "      <td>UQCRHL</td>\n",
       "      <td>42.0, 42.0</td>\n",
       "      <td>LYS,LYS</td>\n",
       "      <td>,1</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>A0A0A6YYL3</td>\n",
       "      <td>POTEB</td>\n",
       "      <td>POTEB</td>\n",
       "      <td>258.0</td>\n",
       "      <td>LYS</td>\n",
       "      <td>0,12</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>A0A0B4J237</td>\n",
       "      <td>TRAV8-2</td>\n",
       "      <td>TRAV8-2</td>\n",
       "      <td>77.0, 87.0</td>\n",
       "      <td>LYS,LYS</td>\n",
       "      <td>,3</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15924</th>\n",
       "      <td>Q9Y6Y0</td>\n",
       "      <td>IVNS1ABP</td>\n",
       "      <td>IVNS1ABP</td>\n",
       "      <td>28.0, 54.0, 63.0, 71.0, 276.0, 277.0, 284.0, 3...</td>\n",
       "      <td>SER,SER,SER,SER,SER,SER,SER,SER,SER,TYR,THR,TY...</td>\n",
       "      <td>5,7,3,6,3,3,3,2,31,4,20,28,14,1,5,11,15,2,8,9,...</td>\n",
       "      <td>23</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15925</th>\n",
       "      <td>Q9Y6Y1</td>\n",
       "      <td>CAMTA1</td>\n",
       "      <td>CAMTA1</td>\n",
       "      <td>117.0, 152.0, 1060.0, 1138.0, 1142.0</td>\n",
       "      <td>TYR,TYR,SER,SER,SER</td>\n",
       "      <td>7,2,9,37,1,19,32,6,33,5,6,17</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15926</th>\n",
       "      <td>Q9Y6Y8</td>\n",
       "      <td>SEC23IP</td>\n",
       "      <td>SEC23IP</td>\n",
       "      <td>602.0, 648.0, 712.0, 862.0, 864.0, 893.0, 926....</td>\n",
       "      <td>SER,THR,SER,SER,SER,THR,SER,SER,TYR,LYS,LYS,LY...</td>\n",
       "      <td>3,13,43,58,47,3,27,21,27,3,27,8,20,52,5,19,10,...</td>\n",
       "      <td>26</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15927</th>\n",
       "      <td>Q9Y6Y9</td>\n",
       "      <td>LY96</td>\n",
       "      <td>LY96</td>\n",
       "      <td>22.0, 131.0</td>\n",
       "      <td>TYR,TYR</td>\n",
       "      <td>,5</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15928</th>\n",
       "      <td>Q9Y6Z7</td>\n",
       "      <td>COLEC10</td>\n",
       "      <td>COLEC10</td>\n",
       "      <td>155.0, 201.0</td>\n",
       "      <td>THR,LYS</td>\n",
       "      <td>,6,3</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>15929 rows × 7 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "           ACC_ID      GENE   PROTEIN  \\\n",
       "0      A0A024RBG1    NUDT4B    NUDT4B   \n",
       "1      A0A075B759   PPIAL4E   PPIAL4E   \n",
       "2      A0A096LP55    UQCRHL    UQCRHL   \n",
       "3      A0A0A6YYL3     POTEB     POTEB   \n",
       "4      A0A0B4J237   TRAV8-2   TRAV8-2   \n",
       "...           ...       ...       ...   \n",
       "15924      Q9Y6Y0  IVNS1ABP  IVNS1ABP   \n",
       "15925      Q9Y6Y1    CAMTA1    CAMTA1   \n",
       "15926      Q9Y6Y8   SEC23IP   SEC23IP   \n",
       "15927      Q9Y6Y9      LY96      LY96   \n",
       "15928      Q9Y6Z7   COLEC10   COLEC10   \n",
       "\n",
       "                                              res_number  \\\n",
       "0                               5.0, 128.0, 134.0, 143.0   \n",
       "1                                                   93.0   \n",
       "2                                             42.0, 42.0   \n",
       "3                                                  258.0   \n",
       "4                                             77.0, 87.0   \n",
       "...                                                  ...   \n",
       "15924  28.0, 54.0, 63.0, 71.0, 276.0, 277.0, 284.0, 3...   \n",
       "15925               117.0, 152.0, 1060.0, 1138.0, 1142.0   \n",
       "15926  602.0, 648.0, 712.0, 862.0, 864.0, 893.0, 926....   \n",
       "15927                                        22.0, 131.0   \n",
       "15928                                       155.0, 201.0   \n",
       "\n",
       "                                                      AA  \\\n",
       "0                                        LYS,LYS,LYS,LYS   \n",
       "1                                                    THR   \n",
       "2                                                LYS,LYS   \n",
       "3                                                    LYS   \n",
       "4                                                LYS,LYS   \n",
       "...                                                  ...   \n",
       "15924  SER,SER,SER,SER,SER,SER,SER,SER,SER,TYR,THR,TY...   \n",
       "15925                                TYR,TYR,SER,SER,SER   \n",
       "15926  SER,THR,SER,SER,SER,THR,SER,SER,TYR,LYS,LYS,LY...   \n",
       "15927                                            TYR,TYR   \n",
       "15928                                            THR,LYS   \n",
       "\n",
       "                                          closest_pocket  inside_pocket  \n",
       "0                                             ,3,7,9,1,9              4  \n",
       "1                                                                     1  \n",
       "2                                                     ,1              2  \n",
       "3                                                   0,12              1  \n",
       "4                                                     ,3              2  \n",
       "...                                                  ...            ...  \n",
       "15924  5,7,3,6,3,3,3,2,31,4,20,28,14,1,5,11,15,2,8,9,...             23  \n",
       "15925                       7,2,9,37,1,19,32,6,33,5,6,17              5  \n",
       "15926  3,13,43,58,47,3,27,21,27,3,27,8,20,52,5,19,10,...             26  \n",
       "15927                                                 ,5              2  \n",
       "15928                                               ,6,3              2  \n",
       "\n",
       "[15929 rows x 7 columns]"
      ]
     },
     "execution_count": 48,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# condensing df's to 1 row per protein and add up the inside pocket\n",
    "agg_method = {\n",
    "        \"ACC_ID\": lambda x: x.iloc[0],\n",
    "        \"GENE\": lambda x: x.iloc[0],\n",
    "        \"PROTEIN\": lambda x: x.iloc[0],\n",
    "        \"res_number\": lambda x: ', '.join(x.astype(\"string\").values),\n",
    "        \"AA\": lambda x: ','.join(x.values),\n",
    "        \"closest_pocket\": lambda x: ','.join(x.str.slice(1)),\n",
    "        \"inside_pocket\": lambda x: x.sum()\n",
    "    }\n",
    "inside_pocket_df = inside_pocket_df.groupby(by=\"ACC_ID\", as_index=False).agg(agg_method)\n",
    "inside_pocket_df\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>ACC_ID</th>\n",
       "      <th>GENE</th>\n",
       "      <th>PROTEIN</th>\n",
       "      <th>res_number</th>\n",
       "      <th>AA</th>\n",
       "      <th>closest_interface</th>\n",
       "      <th>inside_interface</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>A0A075B759</td>\n",
       "      <td>PPIAL4E</td>\n",
       "      <td>PPIAL4E</td>\n",
       "      <td>119.0, 125.0, 125.0</td>\n",
       "      <td>THR,LYS,LYS</td>\n",
       "      <td>P0DN37,P0DN37,P0DN37</td>\n",
       "      <td>3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>A0A0B4J2A2</td>\n",
       "      <td>PPIAL4C</td>\n",
       "      <td>PPIAL4C</td>\n",
       "      <td>125.0, 125.0</td>\n",
       "      <td>LYS,LYS</td>\n",
       "      <td>P0DN37,P0DN37</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>A0AV96</td>\n",
       "      <td>RBM47</td>\n",
       "      <td>RBM47</td>\n",
       "      <td>283.0, 77.0</td>\n",
       "      <td>TYR,LYS</td>\n",
       "      <td>Q9NYY8,O14734,P62979,Q9UQM7</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>A0AVF1</td>\n",
       "      <td>IFT56</td>\n",
       "      <td>IFT56</td>\n",
       "      <td>174.0, 36.0, 175.0, 423.0</td>\n",
       "      <td>TYR,LYS,LYS,LYS</td>\n",
       "      <td>Q9NQC8,Q9NQC8,Q9BW83,Q86VQ0</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>A0AVT1</td>\n",
       "      <td>UBA6</td>\n",
       "      <td>UBE1L2</td>\n",
       "      <td>994.0, 1003.0, 238.0, 597.0, 628.0, 729.0, 739...</td>\n",
       "      <td>TYR,LYS,LYS,LYS,LYS,LYS,LYS,LYS,LYS</td>\n",
       "      <td>Q16763,P62253,O43164,Q9BV68,Q9UHC7,Q9BYM8,Q158...</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8865</th>\n",
       "      <td>Q9Y6X5</td>\n",
       "      <td>ENPP4</td>\n",
       "      <td>ENPP4</td>\n",
       "      <td>70.0</td>\n",
       "      <td>THR</td>\n",
       "      <td>Q9BXS4</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8866</th>\n",
       "      <td>Q9Y6X8</td>\n",
       "      <td>ZHX2</td>\n",
       "      <td>ZHX2</td>\n",
       "      <td>654.0</td>\n",
       "      <td>THR</td>\n",
       "      <td>Q9H8Y1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8867</th>\n",
       "      <td>Q9Y6X9</td>\n",
       "      <td>MORC2</td>\n",
       "      <td>MORC2</td>\n",
       "      <td>8.0, 100.0, 434.0, 974.0</td>\n",
       "      <td>SER,TYR,LYS,LYS</td>\n",
       "      <td>Q86VD1,Q86VD1,Q86VD1,Q9H788,Q9H788</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8868</th>\n",
       "      <td>Q9Y6Y9</td>\n",
       "      <td>LY96</td>\n",
       "      <td>LY96</td>\n",
       "      <td>22.0, 131.0</td>\n",
       "      <td>TYR,TYR</td>\n",
       "      <td>P42773,Q14696</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8869</th>\n",
       "      <td>Q9Y6Z7</td>\n",
       "      <td>COLEC10</td>\n",
       "      <td>COLEC10</td>\n",
       "      <td>141.0, 66.0, 100.0, 103.0</td>\n",
       "      <td>SER,LYS,LYS,LYS</td>\n",
       "      <td>Q9BWP8,Q9BWP8,P11226,P11226,P11226</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>8870 rows × 7 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "          ACC_ID     GENE  PROTEIN  \\\n",
       "0     A0A075B759  PPIAL4E  PPIAL4E   \n",
       "1     A0A0B4J2A2  PPIAL4C  PPIAL4C   \n",
       "2         A0AV96    RBM47    RBM47   \n",
       "3         A0AVF1    IFT56    IFT56   \n",
       "4         A0AVT1     UBA6   UBE1L2   \n",
       "...          ...      ...      ...   \n",
       "8865      Q9Y6X5    ENPP4    ENPP4   \n",
       "8866      Q9Y6X8     ZHX2     ZHX2   \n",
       "8867      Q9Y6X9    MORC2    MORC2   \n",
       "8868      Q9Y6Y9     LY96     LY96   \n",
       "8869      Q9Y6Z7  COLEC10  COLEC10   \n",
       "\n",
       "                                             res_number  \\\n",
       "0                                   119.0, 125.0, 125.0   \n",
       "1                                          125.0, 125.0   \n",
       "2                                           283.0, 77.0   \n",
       "3                             174.0, 36.0, 175.0, 423.0   \n",
       "4     994.0, 1003.0, 238.0, 597.0, 628.0, 729.0, 739...   \n",
       "...                                                 ...   \n",
       "8865                                               70.0   \n",
       "8866                                              654.0   \n",
       "8867                           8.0, 100.0, 434.0, 974.0   \n",
       "8868                                        22.0, 131.0   \n",
       "8869                          141.0, 66.0, 100.0, 103.0   \n",
       "\n",
       "                                       AA  \\\n",
       "0                             THR,LYS,LYS   \n",
       "1                                 LYS,LYS   \n",
       "2                                 TYR,LYS   \n",
       "3                         TYR,LYS,LYS,LYS   \n",
       "4     TYR,LYS,LYS,LYS,LYS,LYS,LYS,LYS,LYS   \n",
       "...                                   ...   \n",
       "8865                                  THR   \n",
       "8866                                  THR   \n",
       "8867                      SER,TYR,LYS,LYS   \n",
       "8868                              TYR,TYR   \n",
       "8869                      SER,LYS,LYS,LYS   \n",
       "\n",
       "                                      closest_interface  inside_interface  \n",
       "0                                  P0DN37,P0DN37,P0DN37                 3  \n",
       "1                                         P0DN37,P0DN37                 2  \n",
       "2                           Q9NYY8,O14734,P62979,Q9UQM7                 2  \n",
       "3                           Q9NQC8,Q9NQC8,Q9BW83,Q86VQ0                 4  \n",
       "4     Q16763,P62253,O43164,Q9BV68,Q9UHC7,Q9BYM8,Q158...                 9  \n",
       "...                                                 ...               ...  \n",
       "8865                                             Q9BXS4                 1  \n",
       "8866                                             Q9H8Y1                 1  \n",
       "8867                 Q86VD1,Q86VD1,Q86VD1,Q9H788,Q9H788                 4  \n",
       "8868                                      P42773,Q14696                 2  \n",
       "8869                 Q9BWP8,Q9BWP8,P11226,P11226,P11226                 4  \n",
       "\n",
       "[8870 rows x 7 columns]"
      ]
     },
     "execution_count": 49,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "agg_method = {\n",
    "        \"ACC_ID\": lambda x: x.iloc[0],\n",
    "        \"GENE\": lambda x: x.iloc[0],\n",
    "        \"PROTEIN\": lambda x: x.iloc[0],\n",
    "        \"res_number\": lambda x: ', '.join(x.astype(\"string\").values),\n",
    "        \"AA\": lambda x: ','.join(x.values),\n",
    "        \"closest_interface\": lambda x: ','.join(x.str.slice(1)),\n",
    "        \"inside_interface\": lambda x: x.sum()\n",
    "    }\n",
    "inside_interface_df = inside_interface_df.groupby(by=\"ACC_ID\", as_index=False).agg(agg_method)\n",
    "inside_interface_df"
   ]
  }
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