4BB6
Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0005496 | molecular_function | steroid binding |
| A | 0005783 | cellular_component | endoplasmic reticulum |
| A | 0005789 | cellular_component | endoplasmic reticulum membrane |
| A | 0006706 | biological_process | steroid catabolic process |
| A | 0008202 | biological_process | steroid metabolic process |
| A | 0016020 | cellular_component | membrane |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0030324 | biological_process | lung development |
| A | 0042803 | molecular_function | protein homodimerization activity |
| A | 0043231 | cellular_component | intracellular membrane-bounded organelle |
| A | 0047022 | molecular_function | 7-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| A | 0050661 | molecular_function | NADP binding |
| A | 0070524 | molecular_function | 11-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| A | 0102196 | molecular_function | cortisol dehydrogenase activity |
| B | 0005496 | molecular_function | steroid binding |
| B | 0005783 | cellular_component | endoplasmic reticulum |
| B | 0005789 | cellular_component | endoplasmic reticulum membrane |
| B | 0006706 | biological_process | steroid catabolic process |
| B | 0008202 | biological_process | steroid metabolic process |
| B | 0016020 | cellular_component | membrane |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0030324 | biological_process | lung development |
| B | 0042803 | molecular_function | protein homodimerization activity |
| B | 0043231 | cellular_component | intracellular membrane-bounded organelle |
| B | 0047022 | molecular_function | 7-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| B | 0050661 | molecular_function | NADP binding |
| B | 0070524 | molecular_function | 11-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| B | 0102196 | molecular_function | cortisol dehydrogenase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NAP A 1292 |
| Chain | Residue |
| A | GLY41 |
| A | MET93 |
| A | ASN119 |
| A | HIS120 |
| A | ILE121 |
| A | VAL168 |
| A | SER169 |
| A | SER170 |
| A | TYR183 |
| A | LYS187 |
| A | LEU215 |
| A | SER43 |
| A | GLY216 |
| A | LEU217 |
| A | ILE218 |
| A | THR220 |
| A | THR222 |
| A | ALA223 |
| A | HD11293 |
| A | LYS44 |
| A | GLY45 |
| A | ILE46 |
| A | ARG66 |
| A | SER67 |
| A | GLY91 |
| A | THR92 |
| site_id | AC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE HD1 A 1293 |
| Chain | Residue |
| A | ILE121 |
| A | LEU126 |
| A | SER170 |
| A | TYR183 |
| A | LEU217 |
| A | MET233 |
| A | NAP1292 |
| B | TYR280 |
| site_id | AC3 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CL A 1294 |
| Chain | Residue |
| A | GLU221 |
| site_id | AC4 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NAP B 1284 |
| Chain | Residue |
| B | GLY41 |
| B | SER43 |
| B | LYS44 |
| B | GLY45 |
| B | ILE46 |
| B | ALA65 |
| B | ARG66 |
| B | SER67 |
| B | THR92 |
| B | MET93 |
| B | ASN119 |
| B | HIS120 |
| B | ILE121 |
| B | VAL168 |
| B | SER169 |
| B | SER170 |
| B | TYR183 |
| B | LYS187 |
| B | LEU215 |
| B | GLY216 |
| B | LEU217 |
| B | ILE218 |
| B | THR220 |
| B | THR222 |
| B | ALA223 |
| B | HD11285 |
| site_id | AC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE HD1 B 1285 |
| Chain | Residue |
| A | TYR280 |
| B | ILE121 |
| B | SER170 |
| B | LEU171 |
| B | TYR177 |
| B | TYR183 |
| B | THR222 |
| B | NAP1284 |
Functional Information from PROSITE/UniProt
| site_id | PS00061 |
| Number of Residues | 29 |
| Details | ADH_SHORT Short-chain dehydrogenases/reductases family signature. SlagkvayplVaaYSASKFALdGFFsSIR |
| Chain | Residue | Details |
| A | SER170-ARG198 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 12 |
| Details | TOPO_DOM: Cytoplasmic => ECO:0000255 |
| Chain | Residue | Details |
| A | MET1-TYR7 | |
| B | MET1-TYR7 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 32 |
| Details | TRANSMEM: Helical; Signal-anchor for type II membrane protein => ECO:0000255 |
| Chain | Residue | Details |
| A | LEU8-ASN24 | |
| B | LEU8-ASN24 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 534 |
| Details | TOPO_DOM: Lumenal => ECO:0000255 |
| Chain | Residue | Details |
| A | GLU25-LYS292 | |
| B | GLU25-LYS292 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | ACT_SITE: Proton acceptor |
| Chain | Residue | Details |
| A | TYR183 | |
| B | TYR183 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 10 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:15513927, ECO:0000269|PubMed:17919905, ECO:0000269|PubMed:18069989, ECO:0000269|PubMed:18485702, ECO:0000269|PubMed:18553955, ECO:0000269|PubMed:19217779 |
| Chain | Residue | Details |
| A | GLY41 | |
| B | ILE218 | |
| A | THR92 | |
| A | ASN119 | |
| A | TYR183 | |
| A | ILE218 | |
| B | GLY41 | |
| B | THR92 | |
| B | ASN119 | |
| B | TYR183 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:15513927, ECO:0007744|PDB:1XU7, ECO:0007744|PDB:1XU9 |
| Chain | Residue | Details |
| A | SER170 | |
| B | SER170 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 4 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:19159218 |
| Chain | Residue | Details |
| A | ASN123 | |
| A | ASN162 | |
| B | ASN123 | |
| B | ASN162 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 2 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255 |
| Chain | Residue | Details |
| A | ASN207 | |
| B | ASN207 |
