2IPG
Crystal structure of 17alpha-hydroxysteroid dehydrogenase mutant K31A 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 | 0004033 | molecular_function | aldo-keto reductase (NADPH) activity |
| A | 0005496 | molecular_function | steroid binding |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0006629 | biological_process | lipid metabolic process |
| A | 0006693 | biological_process | prostaglandin metabolic process |
| A | 0006694 | biological_process | steroid biosynthetic process |
| A | 0008202 | biological_process | steroid metabolic process |
| A | 0016229 | molecular_function | steroid dehydrogenase activity |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0032052 | molecular_function | bile acid binding |
| A | 0033764 | molecular_function | steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| 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 | 0047024 | molecular_function | 5alpha-androstane-3beta,17beta-diol dehydrogenase activity |
| A | 0047086 | molecular_function | ketosteroid monooxygenase activity |
| A | 0070401 | molecular_function | NADP+ binding |
| A | 0070402 | molecular_function | NADPH binding |
| A | 0072555 | molecular_function | 17-beta-ketosteroid reductase activity |
| A | 0072582 | molecular_function | 17-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| A | 1902121 | molecular_function | lithocholic acid binding |
| B | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| B | 0004033 | molecular_function | aldo-keto reductase (NADPH) activity |
| B | 0005496 | molecular_function | steroid binding |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0006629 | biological_process | lipid metabolic process |
| B | 0006693 | biological_process | prostaglandin metabolic process |
| B | 0006694 | biological_process | steroid biosynthetic process |
| B | 0008202 | biological_process | steroid metabolic process |
| B | 0016229 | molecular_function | steroid dehydrogenase activity |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0032052 | molecular_function | bile acid binding |
| B | 0033764 | molecular_function | steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| 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 | 0047024 | molecular_function | 5alpha-androstane-3beta,17beta-diol dehydrogenase activity |
| B | 0047086 | molecular_function | ketosteroid monooxygenase activity |
| B | 0070401 | molecular_function | NADP+ binding |
| B | 0070402 | molecular_function | NADPH binding |
| B | 0072555 | molecular_function | 17-beta-ketosteroid reductase activity |
| B | 0072582 | molecular_function | 17-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| B | 1902121 | molecular_function | lithocholic acid binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 37 |
| Details | BINDING SITE FOR RESIDUE NAP A 1 |
| Chain | Residue |
| A | FFA3 |
| A | ASN167 |
| A | GLN190 |
| A | TYR216 |
| A | GLY217 |
| A | VAL218 |
| A | LEU219 |
| A | GLY220 |
| A | THR221 |
| A | GLN222 |
| A | TYR224 |
| A | GLY22 |
| A | LEU236 |
| A | ALA253 |
| A | ASN269 |
| A | THR270 |
| A | SER271 |
| A | LEU272 |
| A | LYS273 |
| A | ARG276 |
| A | GLU279 |
| A | ASN280 |
| A | THR23 |
| A | ILE306 |
| A | EDO326 |
| A | HOH330 |
| A | HOH352 |
| A | HOH354 |
| A | HOH364 |
| A | HOH405 |
| A | HOH407 |
| A | ALA24 |
| A | ASP50 |
| A | TYR55 |
| A | LYS84 |
| A | HIS117 |
| A | SER166 |
| site_id | AC2 |
| Number of Residues | 36 |
| Details | BINDING SITE FOR RESIDUE NAP B 2 |
| Chain | Residue |
| B | FFA4 |
| B | GLY22 |
| B | THR23 |
| B | ALA24 |
| B | ASP50 |
| B | TYR55 |
| B | LYS84 |
| B | HIS117 |
| B | SER166 |
| B | ASN167 |
| B | GLN190 |
| B | TYR216 |
| B | GLY217 |
| B | VAL218 |
| B | LEU219 |
| B | GLY220 |
| B | THR221 |
| B | GLN222 |
| B | TYR224 |
| B | LEU236 |
| B | ALA253 |
| B | ASN269 |
| B | THR270 |
| B | SER271 |
| B | LEU272 |
| B | LYS273 |
| B | ARG276 |
| B | GLU279 |
| B | ASN280 |
| B | HOH327 |
| B | HOH331 |
| B | HOH370 |
| B | HOH381 |
| B | HOH389 |
| B | HOH422 |
| B | HOH461 |
| site_id | AC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE FFA A 3 |
| Chain | Residue |
| A | NAP1 |
| A | LEU25 |
| A | LEU27 |
| A | TYR55 |
| A | HIS117 |
| A | TYR118 |
| A | PHE129 |
| A | TRP227 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE FFA B 4 |
| Chain | Residue |
| B | NAP2 |
| B | LEU25 |
| B | LEU27 |
| B | TYR55 |
| B | HIS117 |
| B | TYR118 |
| B | TYR224 |
| B | TRP227 |
| site_id | AC5 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE BME A 324 |
| Chain | Residue |
| A | CYS29 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE BME A 325 |
| Chain | Residue |
| A | ASP143 |
| A | LEU144 |
| A | CYS145 |
| A | MET175 |
| site_id | AC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE BME B 324 |
| Chain | Residue |
| B | GLU28 |
| B | CYS29 |
| site_id | AC8 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE BME B 325 |
| Chain | Residue |
| B | CYS145 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 326 |
| Chain | Residue |
| A | ARG276 |
| A | HOH352 |
| A | HOH364 |
| A | NAP1 |
| A | LYS273 |
| site_id | BC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 326 |
| Chain | Residue |
| B | ASP12 |
| B | TYR184 |
| B | LYS185 |
| B | HOH366 |
| B | HOH491 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 327 |
| Chain | Residue |
| A | ASP12 |
| A | TYR184 |
| A | LYS185 |
| A | HOH379 |
| A | HOH520 |
| A | HOH552 |
Functional Information from PROSITE/UniProt
| site_id | PS00062 |
| Number of Residues | 18 |
| Details | ALDOKETO_REDUCTASE_2 Aldo/keto reductase family signature 2. MekckdaglTKSIGVSNF |
| Chain | Residue | Details |
| A | MET151-PHE168 |
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:17034817, ECO:0000269|PubMed:17909281, ECO:0000269|PubMed:19237748 |
| Chain | Residue | Details |
| A | GLY20 | |
| B | GLN190 | |
| B | TYR216 | |
| B | THR270 | |
| A | ASP50 | |
| A | SER166 | |
| A | GLN190 | |
| A | TYR216 | |
| A | THR270 | |
| B | GLY20 | |
| B | ASP50 | |
| B | SER166 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | ALA31 | |
| A | HIS117 | |
| B | ALA31 | |
| B | HIS117 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | SITE: Lowers pKa of active site Tyr => ECO:0000250 |
| Chain | Residue | Details |
| A | LYS84 | |
| B | LYS84 |
