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 | 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 | 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 | 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 | ALA24 | |
A | HIS222 | |
B | ALA24 | |
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 |
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 |