Structure of PDB 1wma Chain A Binding Site BS01

Receptor Information
>1wma Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQA
EGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTP
FHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSP
ELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVT
VLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPV
YLALLPPDAEGPHGQFVSEKRVEQW
Ligand information
Ligand IDAB3
InChIInChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)
InChIKeyCPLGZXQPPYRNRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N
CACTVS 3.341CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
FormulaC15 H17 N5 O
Name3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL
ChEMBL
DrugBankDB04463
ZINCZINC000006744107
PDB chain1wma Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wma An unbiased cell morphology-based screen for new, biologically active small molecules
Resolution1.24 Å
Binding residue
(original residue number in PDB)		S139 M141 Y193 G228 W229
Binding residue
(residue number reindexed from 1)		S138 M140 Y192 G227 W228
Annotation score1
Binding affinityMOAD: ic50=788nM
Enzymatic activity
Enzyme Commision number 1.1.1.184: carbonyl reductase (NADPH).
1.1.1.189: prostaglandin-E2 9-reductase.
1.1.1.196: 15-hydroxyprostaglandin-D dehydrogenase (NADP(+)).
1.1.1.197: 15-hydroxyprostaglandin dehydrogenase (NADP(+)).
1.1.1.71: alcohol dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0004090 carbonyl reductase (NADPH) activity
GO:0005515 protein binding
GO:0008106 alcohol dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0047020 15-hydroxyprostaglandin-D dehydrogenase (NADP+) activity
GO:0047021 15-hydroxyprostaglandin dehydrogenase (NADP+) activity
GO:0050221 prostaglandin E2 9-reductase activity
GO:0160163 S-nitrosoglutathione reductase (NADPH) activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008211 glucocorticoid metabolic process
GO:0019371 cyclooxygenase pathway
GO:0030855 epithelial cell differentiation
GO:0042373 vitamin K metabolic process
GO:2000379 positive regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome
GO:1903561 extracellular vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1wma, PDBe:1wma, PDBj:1wma
PDBsum1wma
PubMed15799708
UniProtP16152|CBR1_HUMAN Carbonyl reductase [NADPH] 1 (Gene Name=CBR1)

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