4IS3
Crystal structure of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 in complex with a putative NAD(+)-OH- adduct at 2.0 A resolution
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0006699 | biological_process | bile acid biosynthetic process |
| A | 0008202 | biological_process | steroid metabolic process |
| A | 0008206 | biological_process | bile acid metabolic process |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| A | 0030573 | biological_process | bile acid catabolic process |
| 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 | 0033792 | molecular_function | 3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase activity |
| A | 0051289 | biological_process | protein homotetramerization |
| A | 0070403 | molecular_function | NAD+ binding |
| A | 1903412 | biological_process | response to bile acid |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0006699 | biological_process | bile acid biosynthetic process |
| B | 0008202 | biological_process | steroid metabolic process |
| B | 0008206 | biological_process | bile acid metabolic process |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| B | 0030573 | biological_process | bile acid catabolic process |
| 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 | 0033792 | molecular_function | 3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase activity |
| B | 0051289 | biological_process | protein homotetramerization |
| B | 0070403 | molecular_function | NAD+ binding |
| B | 1903412 | biological_process | response to bile acid |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0006699 | biological_process | bile acid biosynthetic process |
| C | 0008202 | biological_process | steroid metabolic process |
| C | 0008206 | biological_process | bile acid metabolic process |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| C | 0030573 | biological_process | bile acid catabolic process |
| C | 0032052 | molecular_function | bile acid binding |
| C | 0033764 | molecular_function | steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| C | 0033792 | molecular_function | 3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase activity |
| C | 0051289 | biological_process | protein homotetramerization |
| C | 0070403 | molecular_function | NAD+ binding |
| C | 1903412 | biological_process | response to bile acid |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0006699 | biological_process | bile acid biosynthetic process |
| D | 0008202 | biological_process | steroid metabolic process |
| D | 0008206 | biological_process | bile acid metabolic process |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| D | 0030573 | biological_process | bile acid catabolic process |
| D | 0032052 | molecular_function | bile acid binding |
| D | 0033764 | molecular_function | steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
| D | 0033792 | molecular_function | 3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase activity |
| D | 0051289 | biological_process | protein homotetramerization |
| D | 0070403 | molecular_function | NAD+ binding |
| D | 1903412 | biological_process | response to bile acid |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 35 |
| Details | BINDING SITE FOR RESIDUE NAD A 300 |
| Chain | Residue |
| A | GLY13 |
| A | ALA93 |
| A | GLY94 |
| A | ILE95 |
| A | ILE115 |
| A | THR142 |
| A | ALA143 |
| A | SER144 |
| A | TYR157 |
| A | LYS161 |
| A | PRO187 |
| A | THR15 |
| A | GLY188 |
| A | VAL189 |
| A | VAL190 |
| A | THR192 |
| A | MSE194 |
| A | THR195 |
| A | HOH488 |
| A | HOH523 |
| A | HOH531 |
| A | HOH669 |
| A | ARG16 |
| A | HOH676 |
| A | HOH702 |
| A | HOH716 |
| A | HOH970 |
| A | HOH975 |
| A | HOH1069 |
| A | GLY17 |
| A | ILE18 |
| A | GLU38 |
| A | GLU42 |
| A | LEU66 |
| A | ASN92 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT A 400 |
| Chain | Residue |
| A | THR15 |
| A | ARG16 |
| A | GLU42 |
| site_id | AC3 |
| Number of Residues | 35 |
| Details | BINDING SITE FOR RESIDUE NAD B 300 |
| Chain | Residue |
| B | GLY13 |
| B | THR15 |
| B | ARG16 |
| B | GLY17 |
| B | ILE18 |
| B | GLU38 |
| B | GLU42 |
| B | LEU66 |
| B | ASN92 |
| B | ALA93 |
| B | GLY94 |
| B | ILE95 |
| B | ILE115 |
| B | THR142 |
| B | ALA143 |
| B | SER144 |
| B | TYR157 |
| B | LYS161 |
| B | PRO187 |
| B | GLY188 |
| B | VAL189 |
| B | VAL190 |
| B | THR192 |
| B | MSE194 |
| B | THR195 |
| B | HOH464 |
| B | HOH540 |
| B | HOH681 |
| B | HOH738 |
| B | HOH739 |
| B | HOH764 |
| B | HOH771 |
| B | HOH912 |
| B | HOH990 |
| B | HOH993 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT B 401 |
| Chain | Residue |
| B | THR15 |
| B | ARG16 |
| B | GLU42 |
| B | HOH959 |
| site_id | AC5 |
| Number of Residues | 35 |
| Details | BINDING SITE FOR RESIDUE NAD C 300 |
| Chain | Residue |
| C | THR192 |
| C | ASP193 |
| C | MSE194 |
| C | THR195 |
| C | HOH504 |
| C | HOH506 |
| C | HOH562 |
| C | HOH682 |
| C | HOH833 |
| C | HOH916 |
| C | HOH1008 |
| C | HOH1009 |
| C | HOH1023 |
| C | GLY13 |
| C | THR15 |
| C | ARG16 |
| C | GLY17 |
| C | ILE18 |
| C | GLU38 |
| C | GLU42 |
| C | LEU66 |
| C | ASN92 |
| C | ALA93 |
| C | GLY94 |
| C | ILE95 |
| C | ILE115 |
| C | THR142 |
| C | ALA143 |
| C | SER144 |
| C | TYR157 |
| C | LYS161 |
| C | PRO187 |
| C | GLY188 |
| C | VAL189 |
| C | VAL190 |
| site_id | AC6 |
| Number of Residues | 34 |
| Details | BINDING SITE FOR RESIDUE NAD D 300 |
| Chain | Residue |
| D | GLY13 |
| D | THR15 |
| D | ARG16 |
| D | GLY17 |
| D | ILE18 |
| D | GLU38 |
| D | GLU42 |
| D | LEU66 |
| D | ASN92 |
| D | ALA93 |
| D | GLY94 |
| D | ILE95 |
| D | ILE115 |
| D | THR142 |
| D | ALA143 |
| D | SER144 |
| D | TYR157 |
| D | LYS161 |
| D | PRO187 |
| D | GLY188 |
| D | VAL189 |
| D | VAL190 |
| D | THR192 |
| D | MSE194 |
| D | THR195 |
| D | HOH530 |
| D | HOH838 |
| D | HOH839 |
| D | HOH841 |
| D | HOH848 |
| D | HOH961 |
| D | HOH1025 |
| D | HOH1124 |
| D | HOH1125 |
Functional Information from PROSITE/UniProt
| site_id | PS00061 |
| Number of Residues | 29 |
| Details | ADH_SHORT Short-chain dehydrogenases/reductases family signature. SvtgifgslsGvgYPASKASViGLThGLG |
| Chain | Residue | Details |
| A | SER144-GLY172 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Proton donor/acceptor => ECO:0000255|PROSITE-ProRule:PRU10001, ECO:0000305|PubMed:23836456 |
| Chain | Residue | Details |
| A | TYR157 | |
| B | TYR157 | |
| C | TYR157 | |
| D | TYR157 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | ACT_SITE: Proton donor/acceptor => ECO:0000305|PubMed:23836456 |
| Chain | Residue | Details |
| A | LYS161 | |
| B | LYS161 | |
| C | LYS161 | |
| D | LYS161 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 24 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:23836456, ECO:0007744|PDB:4IS3 |
| Chain | Residue | Details |
| A | LYS161 | |
| A | VAL190 | |
| B | THR15 | |
| B | GLU38 | |
| B | GLU42 | |
| B | ASN92 | |
| B | LYS161 | |
| B | VAL190 | |
| C | THR15 | |
| C | GLU38 | |
| C | GLU42 | |
| C | ASN92 | |
| C | LYS161 | |
| C | VAL190 | |
| D | THR15 | |
| D | GLU38 | |
| D | GLU42 | |
| D | ASN92 | |
| D | LYS161 | |
| D | VAL190 | |
| A | THR15 | |
| A | GLU38 | |
| A | GLU42 | |
| A | ASN92 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000250 |
| Chain | Residue | Details |
| A | SER144 | |
| B | SER144 | |
| C | SER144 | |
| D | SER144 |
