Structure of PDB 2nvd Chain A Binding Site BS03

Receptor Information
>2nvd Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQN
ENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLK
LDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDE
GLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQ
SKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIR
FPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL
LSCTSHKDYPFHEEF
Ligand information
Ligand IDITB
InChIInChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
InChIKeyZTJGXDGAXGWOGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O
CACTVS 3.341OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O
ACDLabs 10.04O=C(O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O
FormulaC14 H9 N O7 S
Name2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE;
2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID
ChEMBL
DrugBankDB08000
ZINCZINC000011536144
PDB chain2nvd Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2nvd Evidence for a novel binding site conformer of aldose reductase in ligand-bound state
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R3 K11
Binding residue
(residue number reindexed from 1)		R3 K11
Annotation score1
Binding affinityMOAD: ic50=0.55uM
BindingDB: IC50=140nM
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: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
View graph for
Cellular Component
External links
PDB RCSB:2nvd, PDBe:2nvd, PDBj:2nvd
PDBsum2nvd
PubMed17418233
UniProtP15121|ALDR_HUMAN Aldo-keto reductase family 1 member B1 (Gene Name=AKR1B1)

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