Structure of PDB 1ah0 Chain A Binding Site BS02

Receptor Information
>1ah0 Chain A (length=315) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQN
ENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLK
LDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDE
GLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCK
SKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIR
FPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCAL
MSCASHKDYPFHEEY
Ligand information
Ligand IDSBI
InChIInChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
InChIKeyLXANPKRCLVQAOG-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.341Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
CACTVS 3.341Fc1ccc2OCC[C]3(NC(=O)NC3=O)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C3(CCO2)C(=O)NC(=O)N3
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3
ACDLabs 10.04Fc3ccc2OCCC1(C(=O)NC(=O)N1)c2c3
FormulaC11 H9 F N2 O3
NameSORBINIL
ChEMBLCHEMBL266497
DrugBankDB02712
ZINCZINC000000002070
PDB chain1ah0 Chain A Residue 320 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ah0 A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W20 Y48 H110 W111 F122
Binding residue
(residue number reindexed from 1)		W20 Y48 H110 W111 F122
Annotation score1
Binding affinityBindingDB: IC50=1100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D43 Y48 K77 H110
Catalytic site (residue number reindexed from 1) D43 Y48 K77 H110
Enzyme Commision number 1.1.1.21: aldose reductase.
1.1.1.300: NADP-retinol dehydrogenase.
1.1.1.372: D/L-glyceraldehyde reductase.
1.1.1.54: allyl-alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0001758 retinal dehydrogenase activity
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0036130 prostaglandin H2 endoperoxidase reductase activity
GO:0047655 allyl-alcohol dehydrogenase activity
GO:0047956 glycerol dehydrogenase (NADP+) activity
GO:0052650 all-trans-retinol dehydrogenase (NADP+) activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0006629 lipid metabolic process
GO:0006693 prostaglandin metabolic process
GO:0042572 retinol metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ah0, PDBe:1ah0, PDBj:1ah0
PDBsum1ah0
PubMed9195881
UniProtP80276|ALDR_PIG Aldo-keto reductase family 1 member B1 (Gene Name=AKR1B1)

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