2IPJ
Crystal structure of h3alpha-hydroxysteroid dehydrogenase type 3 mutant Y24A in complex with NADP+ and epi-testosterone
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 | 0005829 | cellular_component | cytosol |
| A | 0006066 | biological_process | alcohol metabolic process |
| A | 0006629 | biological_process | lipid metabolic process |
| 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 | 0032787 | biological_process | monocarboxylic acid metabolic process |
| A | 0036131 | molecular_function | prostaglandin D2 11-ketoreductase activity |
| A | 0042445 | biological_process | hormone metabolic process |
| 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 [NAD(P)+] activity |
| A | 0047045 | molecular_function | testosterone dehydrogenase (NADP+) 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 |
| A | 0140169 | molecular_function | 3-alpha-hydroxysteroid 3-dehydrogenase [NAD(P)+] activity |
| B | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| B | 0004303 | molecular_function | estradiol 17-beta-dehydrogenase [NAD(P)+] activity |
| B | 0005829 | cellular_component | cytosol |
| B | 0006066 | biological_process | alcohol metabolic process |
| B | 0006629 | biological_process | lipid metabolic process |
| 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 | 0032787 | biological_process | monocarboxylic acid metabolic process |
| B | 0036131 | molecular_function | prostaglandin D2 11-ketoreductase activity |
| B | 0042445 | biological_process | hormone metabolic process |
| 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 [NAD(P)+] activity |
| B | 0047045 | molecular_function | testosterone dehydrogenase (NADP+) 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 |
| B | 0140169 | molecular_function | 3-alpha-hydroxysteroid 3-dehydrogenase [NAD(P)+] activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 B 324 |
| Chain | Residue |
| A | ARG96 |
| B | ARG276 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE SO4 A 324 |
| Chain | Residue |
| A | LYS39 |
| A | LYS39 |
| A | GLU43 |
| A | LYS68 |
| A | HOH484 |
| A | HOH494 |
| A | HOH564 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 B 325 |
| Chain | Residue |
| B | ARG91 |
| B | ARG91 |
| B | ARG91 |
| B | HOH428 |
| site_id | AC4 |
| Number of Residues | 30 |
| Details | BINDING SITE FOR RESIDUE NAP A 1 |
| Chain | Residue |
| A | GLY22 |
| A | THR23 |
| A | ALA24 |
| A | ASP50 |
| A | TYR55 |
| A | LYS84 |
| A | HIS117 |
| A | SER166 |
| A | ASN167 |
| A | GLN190 |
| A | TYR216 |
| A | SER217 |
| A | ALA218 |
| A | LEU219 |
| A | GLY220 |
| A | SER221 |
| A | LEU236 |
| A | ALA253 |
| A | LEU268 |
| A | LYS270 |
| A | SER271 |
| A | TYR272 |
| A | ARG276 |
| A | GLN279 |
| A | ASN280 |
| A | LEU306 |
| A | FFA325 |
| A | HOH375 |
| A | HOH544 |
| A | HOH653 |
| site_id | AC5 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NAP B 2 |
| Chain | Residue |
| B | GLY22 |
| B | THR23 |
| B | ALA24 |
| B | ASP50 |
| B | TYR55 |
| B | LYS84 |
| B | HIS117 |
| B | SER166 |
| B | ASN167 |
| B | GLN190 |
| B | TYR216 |
| B | SER217 |
| B | ALA218 |
| B | LEU219 |
| B | SER221 |
| B | LEU236 |
| B | ALA253 |
| B | LEU268 |
| B | LYS270 |
| B | SER271 |
| B | TYR272 |
| B | ARG276 |
| B | GLN279 |
| B | ASN280 |
| B | FFA326 |
| B | HOH368 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE FFA A 325 |
| Chain | Residue |
| A | NAP1 |
| A | VAL54 |
| A | TYR55 |
| A | HIS117 |
| A | TRP227 |
| A | LEU308 |
| A | HOH471 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE FFA B 326 |
| Chain | Residue |
| B | NAP2 |
| B | VAL54 |
| B | TYR55 |
| B | HIS117 |
| B | TRP227 |
| B | HOH508 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE BME A 326 |
| Chain | Residue |
| A | SER3 |
| A | LYS4 |
| A | TYR5 |
| A | CYS7 |
| B | BME327 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE BME B 327 |
| Chain | Residue |
| A | LYS4 |
| A | BME326 |
| B | TYR5 |
| B | CYS7 |
| B | PHE15 |
| site_id | BC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE BME A 327 |
| Chain | Residue |
| A | CYS242 |
| A | PRO252 |
| site_id | BC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 328 |
| Chain | Residue |
| A | HOH452 |
| A | HOH640 |
| B | SER290 |
| A | LEU203 |
| A | ASP204 |
| A | LYS207 |
| A | ARG263 |
| A | HOH386 |
| site_id | BC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 328 |
| Chain | Residue |
| B | ASN11 |
| B | TYR184 |
| B | LYS185 |
| B | HOH355 |
| B | HOH521 |
| B | HOH604 |
| site_id | BC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO B 329 |
| Chain | Residue |
| B | ASP109 |
| B | ALA157 |
| B | GLY158 |
| site_id | BC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 329 |
| Chain | Residue |
| A | ASN11 |
| A | ASP12 |
| A | TYR184 |
| A | LYS185 |
| A | HOH412 |
| A | HOH644 |
| site_id | BC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 330 |
| Chain | Residue |
| A | GLN6 |
| A | PRO17 |
| A | VAL18 |
| A | LEU19 |
| A | GLY45 |
| A | HIS47 |
| A | PHE284 |
| site_id | BC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 330 |
| Chain | Residue |
| B | GLN6 |
| B | PRO17 |
| B | VAL18 |
| B | LEU19 |
| B | GLY45 |
| B | HIS47 |
| B | PHE284 |
| site_id | BC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 331 |
| Chain | Residue |
| B | LYS185 |
| B | SER208 |
| B | HOH347 |
| B | HOH457 |
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 | Active site: {"description":"Proton donor"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 46 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"11513593","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11514561","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15929998","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17034817","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17442338","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | Binding site: {} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | Site: {"description":"Lowers pKa of active site Tyr","evidences":[{"evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1mrq |
| Chain | Residue | Details |
| A | LYS84 | |
| A | HIS117 | |
| A | ASP50 | |
| A | TYR55 |
| site_id | CSA2 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1mrq |
| Chain | Residue | Details |
| B | LYS84 | |
| B | HIS117 | |
| B | ASP50 | |
| B | TYR55 |
| site_id | CSA3 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1mrq |
| Chain | Residue | Details |
| A | LYS84 | |
| A | TYR55 |
| site_id | CSA4 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1mrq |
| Chain | Residue | Details |
| B | LYS84 | |
| B | TYR55 |
