Structure of PDB 5ha7 Chain B Binding Site BS02

Receptor Information
>5ha7 Chain B (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQ
NENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDL
KLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVD
EGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYC
QSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLI
RFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCA
LLSCTSHKDYPFHEEF
Ligand information
Ligand IDWY1
InChIInChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySZRPDCCEHVWOJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl
CACTVS 3.385Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
ACDLabs 12.01O=C(O)CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C
FormulaC14 H14 Cl N3 O2 S
Name2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
ChEMBLCHEMBL295416
DrugBank
ZINCZINC000000001963
PDB chain5ha7 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ha7 Characterization of WY 14,643 and its Complex with Aldose Reductase.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		W20 V47 Y48 H110 F122 W219
Binding residue
(residue number reindexed from 1)		W21 V48 Y49 H111 F123 W220
Annotation score1
Binding affinityMOAD: Kd=0.104uM
Enzymatic activity
Catalytic site (original residue number in PDB) D43 Y48 K77 H110
Catalytic site (residue number reindexed from 1) D44 Y49 K78 H111
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:5ha7, PDBe:5ha7, PDBj:5ha7
PDBsum5ha7
PubMed27721416
UniProtP15121|ALDR_HUMAN Aldo-keto reductase family 1 member B1 (Gene Name=AKR1B1)

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