Structure of PDB 4i3k Chain A Binding Site BS02

Receptor Information
>4i3k Chain A (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATN
DQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNIL
GGTVFREAIICKNPIIIGHHATDFVVPGPGKVEITYTPSDGTQKVTYLVH
NFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYD
GRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVGFIWACKNLGMMTSV
LVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRA
KLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNT
FEFMDKLGENLKIKLAQ
Ligand information
Ligand ID1BX
InChIInChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3
InChIKeyABLXOGHWKHJQAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C
OpenEye OEToolkits 1.7.6CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O
CACTVS 3.370CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2
FormulaC13 H13 N O3
Name1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
ChEMBLCHEMBL2386127
DrugBank
ZINCZINC000095921057
PDB chain4i3k Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i3k Crystallographic Investigation and Selective Inhibition of Mutant Isocitrate Dehydrogenase.
Resolution3.3056 Å
Binding residue
(original residue number in PDB)		T77 S94 N96 R100
Binding residue
(residue number reindexed from 1)		T74 S91 N93 R97
Annotation score1
Binding affinityBindingDB: Ki=>30000nM,IC50=9700nM
Enzymatic activity
Enzyme Commision number 1.1.1.42: isocitrate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004450 isocitrate dehydrogenase (NADP+) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0045296 cadherin binding
GO:0046872 metal ion binding
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process
GO:0006103 2-oxoglutarate metabolic process
GO:0006739 NADP metabolic process
GO:0006749 glutathione metabolic process
GO:0006979 response to oxidative stress
GO:0008585 female gonad development
GO:0014070 response to organic cyclic compound
GO:0048545 response to steroid hormone
GO:0060696 regulation of phospholipid catabolic process
GO:0071071 regulation of phospholipid biosynthetic process
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904724 tertiary granule lumen
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i3k, PDBe:4i3k, PDBj:4i3k
PDBsum4i3k
PubMed23795241
UniProtO75874|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)

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