Structure of PDB 8t7o Chain A Binding Site BS02

Receptor Information
>8t7o Chain A (length=407) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDAT
NDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNI
LGGTVFREAIICKNIPRLVSGWVKPIIIGHHYRATDFVVPGPGKVEITYT
PSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPL
YLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQ
AMKSEGGFIWACKNGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAH
GTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANAL
EEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKL
AQAKLLE
Ligand information
Ligand IDIV3
InChIInChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
InChIKeyWIJZXSAJMHAVGX-DHLKQENFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cncc(c1)N([C@H](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)[C@@H](C(=O)NC2CC(C2)(F)F)N(c3cc(cnc3)F)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N)Cl
CACTVS 3.385Fc1cncc(c1)N([CH](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[CH]4CCC(=O)N4c5cc(ccn5)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(C(=O)NC2CC(C2)(F)F)N(c3cc(cnc3)F)C(=O)C4CCC(=O)N4c5cc(ccn5)C#N)Cl
ACDLabs 12.01FC1(F)CC(C1)NC(=O)C(c1ccccc1Cl)N(c1cc(F)cnc1)C(=O)C1CCC(=O)N1c1nccc(C#N)c1
FormulaC28 H22 Cl F3 N6 O3
Nameivosidenib;
N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain8t7o Chain A Residue 502 [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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PDB8t7o Mechanistic and Biostructural Studies of Mutant IDH1
Resolution2.053 Å
Binding residue
(original residue number in PDB)		L120 M259 V276 Q277 S280 V281
Binding residue
(residue number reindexed from 1)		L118 M252 V267 Q268 S271 V272
Annotation score1
External links
PDB RCSB:8t7o, PDBe:8t7o, PDBj:8t7o
PDBsum8t7o
PubMed
UniProtO75874|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)

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