4JQ4
AKR1C2 complex with indomethacin
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| A | 0004303 | molecular_function | estradiol 17-beta-dehydrogenase [NAD(P)+] activity |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0006693 | biological_process | prostaglandin metabolic process |
| A | 0007186 | biological_process | G protein-coupled receptor signaling pathway |
| A | 0007586 | biological_process | digestion |
| A | 0008202 | biological_process | steroid metabolic process |
| A | 0008284 | biological_process | positive regulation of cell population proliferation |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0016655 | molecular_function | oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor |
| A | 0030855 | biological_process | epithelial cell differentiation |
| A | 0031406 | molecular_function | carboxylic acid binding |
| A | 0032052 | molecular_function | bile acid binding |
| A | 0042448 | biological_process | progesterone metabolic process |
| A | 0044597 | biological_process | daunorubicin metabolic process |
| A | 0044598 | biological_process | doxorubicin metabolic process |
| A | 0047023 | molecular_function | androsterone dehydrogenase activity |
| A | 0047044 | molecular_function | androstan-3-alpha,17-beta-diol dehydrogenase activity |
| A | 0047086 | molecular_function | ketosteroid monooxygenase activity |
| A | 0047115 | molecular_function | trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity |
| A | 0047718 | molecular_function | indanol dehydrogenase activity |
| A | 0051897 | biological_process | positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction |
| A | 0071395 | biological_process | cellular response to jasmonic acid stimulus |
| A | 0071799 | biological_process | cellular response to prostaglandin D stimulus |
| B | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| B | 0004303 | molecular_function | estradiol 17-beta-dehydrogenase [NAD(P)+] activity |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0006693 | biological_process | prostaglandin metabolic process |
| B | 0007186 | biological_process | G protein-coupled receptor signaling pathway |
| B | 0007586 | biological_process | digestion |
| B | 0008202 | biological_process | steroid metabolic process |
| B | 0008284 | biological_process | positive regulation of cell population proliferation |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016655 | molecular_function | oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor |
| B | 0030855 | biological_process | epithelial cell differentiation |
| B | 0031406 | molecular_function | carboxylic acid binding |
| B | 0032052 | molecular_function | bile acid binding |
| B | 0042448 | biological_process | progesterone metabolic process |
| B | 0044597 | biological_process | daunorubicin metabolic process |
| B | 0044598 | biological_process | doxorubicin metabolic process |
| B | 0047023 | molecular_function | androsterone dehydrogenase activity |
| B | 0047044 | molecular_function | androstan-3-alpha,17-beta-diol dehydrogenase activity |
| B | 0047086 | molecular_function | ketosteroid monooxygenase activity |
| B | 0047115 | molecular_function | trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity |
| B | 0047718 | molecular_function | indanol dehydrogenase activity |
| B | 0051897 | biological_process | positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction |
| B | 0071395 | biological_process | cellular response to jasmonic acid stimulus |
| B | 0071799 | biological_process | cellular response to prostaglandin D stimulus |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE IMN A 401 |
| Chain | Residue |
| A | TYR24 |
| A | NAP402 |
| A | HOH649 |
| A | TYR55 |
| A | HIS117 |
| A | VAL128 |
| A | TYR216 |
| A | TRP227 |
| A | LEU306 |
| A | THR307 |
| A | LEU308 |
| site_id | AC2 |
| Number of Residues | 27 |
| Details | BINDING SITE FOR RESIDUE NAP A 402 |
| Chain | Residue |
| A | GLY22 |
| A | THR23 |
| A | TYR24 |
| A | ASP50 |
| A | TYR55 |
| A | HIS117 |
| A | SER166 |
| A | ASN167 |
| A | GLN190 |
| A | TYR216 |
| A | SER217 |
| A | ALA218 |
| A | LEU219 |
| A | GLY220 |
| A | SER221 |
| A | HIS222 |
| A | ALA253 |
| A | LEU268 |
| A | ALA269 |
| A | LYS270 |
| A | SER271 |
| A | TYR272 |
| A | ARG276 |
| A | GLN279 |
| A | ASN280 |
| A | IMN401 |
| A | HOH519 |
| site_id | AC3 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE TLA A 403 |
| Chain | Residue |
| A | LYS207 |
| A | GLN262 |
| A | ARG263 |
| A | HOH547 |
| A | HOH678 |
| A | HOH679 |
| A | HOH684 |
| B | GLN262 |
| B | ARG263 |
| B | MET293 |
| B | HOH652 |
| site_id | AC4 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE EDO A 404 |
| Chain | Residue |
| A | GLN6 |
| A | PRO17 |
| A | VAL18 |
| A | LEU19 |
| A | GLY45 |
| A | PHE46 |
| A | HIS47 |
| A | HIS48 |
| A | PHE284 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 405 |
| Chain | Residue |
| A | ARG66 |
| A | ARG76 |
| A | GLN107 |
| A | LEU108 |
| A | ASP109 |
| A | HOH599 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 406 |
| Chain | Residue |
| A | LYS4 |
| A | TYR5 |
| B | LYS4 |
| B | TYR5 |
| site_id | AC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE IMN B 401 |
| Chain | Residue |
| B | TYR24 |
| B | TYR55 |
| B | HIS117 |
| B | ILE129 |
| B | TYR216 |
| B | TRP227 |
| B | LEU306 |
| B | LEU308 |
| B | NAP402 |
| site_id | AC8 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NAP B 402 |
| Chain | Residue |
| B | GLN279 |
| B | ASN280 |
| B | IMN401 |
| B | HOH599 |
| B | GLY22 |
| B | THR23 |
| B | TYR24 |
| B | ASP50 |
| B | TYR55 |
| B | HIS117 |
| B | SER166 |
| B | ASN167 |
| B | GLN190 |
| B | TYR216 |
| B | SER217 |
| B | ALA218 |
| B | LEU219 |
| B | GLY220 |
| B | SER221 |
| B | HIS222 |
| B | ALA253 |
| B | LEU268 |
| B | LYS270 |
| B | SER271 |
| B | TYR272 |
| B | ARG276 |
| site_id | AC9 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 403 |
| Chain | Residue |
| B | GLN6 |
| B | PRO17 |
| B | VAL18 |
| B | LEU19 |
| B | GLY45 |
| B | HIS47 |
| B | PHE284 |
| site_id | BC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 404 |
| Chain | Residue |
| B | PRO92 |
| B | ALA146 |
| B | GLU149 |
| B | LYS153 |
| B | HOH580 |
| B | HOH612 |
| site_id | BC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 405 |
| Chain | Residue |
| B | LEU182 |
| B | LYS183 |
| B | HOH605 |
| B | HOH669 |
| site_id | BC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE PO4 B 406 |
| Chain | Residue |
| B | ARG91 |
| B | ARG91 |
| B | ARG91 |
| B | HOH678 |
| B | HOH678 |
| B | HOH678 |
Functional Information from PROSITE/UniProt
| site_id | PS00062 |
| Number of Residues | 18 |
| Details | ALDOKETO_REDUCTASE_2 Aldo/keto reductase family signature 2. MekckdaglAKSIGVSNF |
| Chain | Residue | Details |
| A | MET151-PHE168 |
| site_id | PS00063 |
| Number of Residues | 16 |
| Details | ALDOKETO_REDUCTASE_3 Aldo/keto reductase family putative active site signature. LAKSYNeqRIrQNvQV |
| Chain | Residue | Details |
| A | LEU268-VAL283 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: Proton donor |
| Chain | Residue | Details |
| A | TYR55 | |
| B | TYR55 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 12 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:11513593, ECO:0000269|PubMed:11514561, ECO:0000269|PubMed:15929998, ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17442338 |
| Chain | Residue | Details |
| A | GLY20 | |
| B | GLN190 | |
| B | TYR216 | |
| B | LYS270 | |
| A | ASP50 | |
| A | SER166 | |
| A | GLN190 | |
| A | TYR216 | |
| A | LYS270 | |
| B | GLY20 | |
| B | ASP50 | |
| B | SER166 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000250 |
| Chain | Residue | Details |
| A | TYR24 | |
| A | HIS222 | |
| B | TYR24 | |
| B | HIS222 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | HIS117 | |
| A | TRP227 | |
| B | HIS117 | |
| B | TRP227 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | SITE: Lowers pKa of active site Tyr => ECO:0000250 |
| Chain | Residue | Details |
| A | LYS84 | |
| B | LYS84 |
