Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T26623 | Target Info | |||
| Target Name | Aldose reductase (AKR1B1) | ||||
| Synonyms | Aldehyde reductase; AKR1B1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | AKR1B1 | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phenylacetic acid | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)CC(=O)O | ||||
| InChI | 1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) | ||||
| InChIKey | WLJVXDMOQOGPHL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 999 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2INE Crystal Structure of Aldose Reductase complexed with Phenylacetic Acid | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
SRLLLNNGAK
11 MPILGLGTWK21 SPPGQVTEAV31 KVAIDVGYRH41 IDCAHVYQNE51 NEVGVAIQEK 61 LREQVVKREE71 LFIVSKLWCT81 YHEKGLVKGA91 CQKTLSDLKL101 DYLDLYLIHW 111 PTGFKPGKEF121 FPLDESGNVV131 PSDTNILDTW141 AAMEELVDEG151 LVKAIGISNF 161 NHLQVEMILN171 KPGLKYKPAV181 NQIECHPYLT191 QEKLIQYCQS201 KGIVVTAYSP 211 LGSPDRPWAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVCALL301 SCTSHKDYPF 311 HEEF
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| PDB ID: 2ISF Crystal Structure of C298A W219Y Aldose Reductase complexed with Phenylacetic Acid | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
SRLLLNNGAK
11 MPILGLGTWK21 SPPGQVTEAV31 KVAIDVGYRH41 IDCAHVYQNE51 NEVGVAIQEK 61 LREQVVKREE71 LFIVSKLWCT81 YHEKGLVKGA91 CQKTLSDLKL101 DYLDLYLIHW 111 PTGFKPGKEF121 FPLDESGNVV131 PSDTNILDTW141 AAMEELVDEG151 LVKAIGISNF 161 NHLQVEMILN171 KPGLKYKPAV181 NQIECHPYLT191 QEKLIQYCQS201 KGIVVTAYSP 211 LGSPDRPYAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVAALL301 SCTSHKDYPF 311 HEEF
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and thermodynamic studies of simple aldose reductase-inhibitor complexes. Bioorg Chem. 2006 Dec;34(6):424-44. | ||||
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