Structure of PDB 1az1 Chain A Binding Site BS03

Receptor Information
>1az1 Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNE
NEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKL
DYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEG
LVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQS
KGIVVTAYSPLGSPDRPYAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRF
PMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVAALL
SCTSHKDYPFHEEF
Ligand information
Ligand IDALR
InChIInChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
InChIKeyGCUCIFQCGJIRNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
OpenEye OEToolkits 1.5.0c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O
ACDLabs 10.04O=C2c1c3c(ccc1)cccc3C(=O)N2CC(=O)O
FormulaC14 H9 N O4
NameALRESTATIN
ChEMBLCHEMBL63055
DrugBankDB02020
ZINCZINC000003871501
PDB chain1az1 Chain A Residue 318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1az1 The alrestatin double-decker: binding of two inhibitor molecules to human aldose reductase reveals a new specificity determinant.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W111 F122 A298 A299 L300 L301
Binding residue
(residue number reindexed from 1)		W110 F121 A297 A298 L299 L300
Annotation score1
Binding affinityBindingDB: IC50=79000nM,Ki=2000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D43 Y48 K77 H110
Catalytic site (residue number reindexed from 1) D42 Y47 K76 H109
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:0005515 protein binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0036130 prostaglandin H2 endoperoxidase reductase activity
GO:0043795 glyceraldehyde oxidoreductase activity
GO:0047655 allyl-alcohol dehydrogenase activity
GO:0047939 L-glucuronate reductase activity
GO:0047956 glycerol dehydrogenase (NADP+) activity
GO:0052650 all-trans-retinol dehydrogenase (NADP+) activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0002070 epithelial cell maturation
GO:0003091 renal water homeostasis
GO:0005975 carbohydrate metabolic process
GO:0006629 lipid metabolic process
GO:0006693 prostaglandin metabolic process
GO:0006700 C21-steroid hormone biosynthetic process
GO:0019853 L-ascorbic acid biosynthetic process
GO:0035809 regulation of urine volume
GO:0042572 retinol metabolic process
GO:0043066 negative regulation of apoptotic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
GO:0046370 fructose biosynthetic process
GO:0071475 cellular hyperosmotic salinity response
GO:0072205 metanephric collecting duct development
Cellular Component
GO:0005615 extracellular space
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1az1, PDBe:1az1, PDBj:1az1
PDBsum1az1
PubMed9405046
UniProtP15121|ALDR_HUMAN Aldo-keto reductase family 1 member B1 (Gene Name=AKR1B1)

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