3BYZ
2-Amino-1,3-thiazol-4(5H)-ones as Potent and Selective 11-Hydroxysteroid Dehydrogenase Type 1 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 |
| C | 0005496 | molecular_function | steroid binding |
| C | 0005783 | cellular_component | endoplasmic reticulum |
| C | 0005789 | cellular_component | endoplasmic reticulum membrane |
| C | 0006706 | biological_process | steroid catabolic process |
| C | 0008202 | biological_process | steroid metabolic process |
| C | 0016020 | cellular_component | membrane |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0030324 | biological_process | lung development |
| C | 0042803 | molecular_function | protein homodimerization activity |
| C | 0043231 | cellular_component | intracellular membrane-bounded organelle |
| C | 0047022 | molecular_function | 7-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| C | 0050661 | molecular_function | NADP binding |
| C | 0070524 | molecular_function | 11-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| C | 0102196 | molecular_function | cortisol dehydrogenase activity |
| D | 0005496 | molecular_function | steroid binding |
| D | 0005783 | cellular_component | endoplasmic reticulum |
| D | 0005789 | cellular_component | endoplasmic reticulum membrane |
| D | 0006706 | biological_process | steroid catabolic process |
| D | 0008202 | biological_process | steroid metabolic process |
| D | 0016020 | cellular_component | membrane |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0030324 | biological_process | lung development |
| D | 0042803 | molecular_function | protein homodimerization activity |
| D | 0043231 | cellular_component | intracellular membrane-bounded organelle |
| D | 0047022 | molecular_function | 7-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| D | 0050661 | molecular_function | NADP binding |
| D | 0070524 | molecular_function | 11-beta-hydroxysteroid dehydrogenase (NADP+) activity |
| D | 0102196 | molecular_function | cortisol dehydrogenase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NDP A 501 |
| Chain | Residue |
| A | GLY41 |
| A | THR92 |
| A | MET93 |
| A | ASN119 |
| A | ILE121 |
| A | VAL168 |
| A | SER169 |
| A | SER170 |
| A | TYR183 |
| A | LYS187 |
| A | LEU215 |
| A | ALA42 |
| A | GLY216 |
| A | LEU217 |
| A | ILE218 |
| A | THR220 |
| A | THR222 |
| A | ALA223 |
| A | H11601 |
| A | SER43 |
| A | LYS44 |
| A | GLY45 |
| A | ILE46 |
| A | ALA65 |
| A | ARG66 |
| A | SER67 |
| site_id | AC2 |
| Number of Residues | 27 |
| Details | BINDING SITE FOR RESIDUE NDP B 502 |
| Chain | Residue |
| B | GLY41 |
| B | ALA42 |
| B | SER43 |
| B | LYS44 |
| B | GLY45 |
| B | ILE46 |
| B | ALA65 |
| B | ARG66 |
| B | SER67 |
| B | THR92 |
| B | MET93 |
| B | ASN119 |
| B | ILE121 |
| B | ASN123 |
| 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 | H11602 |
| site_id | AC3 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NDP C 503 |
| Chain | Residue |
| C | GLY41 |
| C | ALA42 |
| C | SER43 |
| C | LYS44 |
| C | GLY45 |
| C | ILE46 |
| C | ALA65 |
| C | ARG66 |
| C | SER67 |
| C | THR92 |
| C | MET93 |
| C | ASN119 |
| C | ILE121 |
| C | VAL168 |
| C | SER169 |
| C | SER170 |
| C | TYR183 |
| C | LYS187 |
| C | LEU215 |
| C | GLY216 |
| C | LEU217 |
| C | ILE218 |
| C | THR220 |
| C | THR222 |
| C | ALA223 |
| C | H11604 |
| site_id | AC4 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE NDP D 504 |
| Chain | Residue |
| D | THR222 |
| D | ALA223 |
| D | H11603 |
| D | GLY41 |
| D | SER43 |
| D | GLY45 |
| D | ILE46 |
| D | ARG66 |
| D | SER67 |
| D | THR92 |
| D | MET93 |
| D | ASN119 |
| D | ILE121 |
| D | VAL168 |
| D | SER169 |
| D | SER170 |
| D | TYR183 |
| D | LYS187 |
| D | LEU215 |
| D | GLY216 |
| D | LEU217 |
| D | ILE218 |
| D | THR220 |
| site_id | AC5 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE H11 A 601 |
| Chain | Residue |
| A | ILE121 |
| A | THR124 |
| A | SER170 |
| A | LEU171 |
| A | ALA172 |
| A | TYR177 |
| A | TYR183 |
| A | LEU217 |
| A | ALA226 |
| A | NDP501 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE H11 B 602 |
| Chain | Residue |
| B | ILE121 |
| B | THR124 |
| B | SER170 |
| B | LEU171 |
| B | ALA172 |
| B | TYR183 |
| B | LEU217 |
| B | NDP502 |
| site_id | AC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE H11 D 603 |
| Chain | Residue |
| D | SER170 |
| D | LEU171 |
| D | ALA172 |
| D | TYR183 |
| D | LEU217 |
| D | ALA226 |
| D | NDP504 |
| site_id | AC8 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE H11 C 604 |
| Chain | Residue |
| C | ILE121 |
| C | SER170 |
| C | LEU171 |
| C | ALA172 |
| C | TYR177 |
| C | TYR183 |
| C | GLY216 |
| C | LEU217 |
| C | ALA223 |
| C | NDP503 |
Functional Information from PROSITE/UniProt
| site_id | PS00061 |
| Number of Residues | 29 |
| Details | ADH_SHORT Short-chain dehydrogenases/reductases family signature. SlagkvaypmVaaYSASKFALdGFFsSIR |
| Chain | Residue | Details |
| A | SER170-ARG198 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Proton acceptor |
| Chain | Residue | Details |
| A | ALA189 | |
| B | ALA189 | |
| C | ALA189 | |
| D | ALA189 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 20 |
| 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 | GLY47 | |
| B | MET224 | |
| C | GLY47 | |
| C | PHE98 | |
| C | SER125 | |
| C | ALA189 | |
| C | MET224 | |
| D | GLY47 | |
| D | PHE98 | |
| D | SER125 | |
| D | ALA189 | |
| A | PHE98 | |
| D | MET224 | |
| A | SER125 | |
| A | ALA189 | |
| A | MET224 | |
| B | GLY47 | |
| B | PHE98 | |
| B | SER125 | |
| B | ALA189 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:15513927, ECO:0007744|PDB:1XU7, ECO:0007744|PDB:1XU9 |
| Chain | Residue | Details |
| A | ALA176 | |
| B | ALA176 | |
| C | ALA176 | |
| D | ALA176 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:19159218 |
| Chain | Residue | Details |
| A | PHE129 | |
| A | VAL168 | |
| B | PHE129 | |
| B | VAL168 | |
| C | PHE129 | |
| C | VAL168 | |
| D | PHE129 | |
| D | VAL168 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255 |
| Chain | Residue | Details |
| A | CYS213 | |
| B | CYS213 | |
| C | CYS213 | |
| D | CYS213 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 1 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| A | LYS174 |
| site_id | CSA10 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| B | LYS187 | |
| B | SER170 | |
| B | TYR183 | |
| B | ASN143 |
| site_id | CSA11 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| C | LYS187 | |
| C | SER170 | |
| C | TYR183 | |
| C | ASN143 |
| site_id | CSA12 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| D | LYS187 | |
| D | SER170 | |
| D | TYR183 | |
| D | ASN143 |
| site_id | CSA13 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| A | LYS187 | |
| A | VAL180 |
| site_id | CSA14 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| B | LYS187 | |
| B | VAL180 |
| site_id | CSA15 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| C | LYS187 | |
| C | VAL180 |
| site_id | CSA16 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| D | LYS187 | |
| D | VAL180 |
| site_id | CSA17 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| A | LYS187 | |
| A | TYR183 |
| site_id | CSA18 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| B | LYS187 | |
| B | TYR183 |
| site_id | CSA19 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| C | LYS187 | |
| C | TYR183 |
| site_id | CSA2 |
| Number of Residues | 1 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| B | LYS174 |
| site_id | CSA20 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| D | LYS187 | |
| D | TYR183 |
| site_id | CSA3 |
| Number of Residues | 1 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| C | LYS174 |
| site_id | CSA4 |
| Number of Residues | 1 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| D | LYS174 |
| site_id | CSA5 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| A | LYS187 | |
| A | SER170 | |
| A | TYR183 |
| site_id | CSA6 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| B | LYS187 | |
| B | SER170 | |
| B | TYR183 |
| site_id | CSA7 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| C | LYS187 | |
| C | SER170 | |
| C | TYR183 |
| site_id | CSA8 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| D | LYS187 | |
| D | SER170 | |
| D | TYR183 |
| site_id | CSA9 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1eq2 |
| Chain | Residue | Details |
| A | LYS187 | |
| A | SER170 | |
| A | TYR183 | |
| A | ASN143 |
