Structure of PDB 8t7d Chain B Binding Site BS01

Receptor Information
>8t7d Chain B (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDAT
NDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNI
LGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYTDFVVPGPGKVEITYTP
SDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLY
LSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQA
MKSEGGFIWACKNYGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQE
TSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTK
DLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL
Ligand information
Ligand IDZT3
InChIInChI=1S/C25H28N4O/c1-16-8-13-21-22(17(16)2)29(15-18-7-6-14-26-23(18)28-21)24(30)27-20-11-9-19(10-12-20)25(3,4)5/h6-14H,15H2,1-5H3,(H,26,28)(H,27,30)
InChIKeyRHGZKBFOWYGLDJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1ccc(cc1)NC(=O)N1Cc2cccnc2Nc2ccc(C)c(C)c21
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1C)N(Cc3cccnc3N2)C(=O)Nc4ccc(cc4)C(C)(C)C
CACTVS 3.385Cc1ccc2Nc3ncccc3CN(C(=O)Nc4ccc(cc4)C(C)(C)C)c2c1C
FormulaC25 H28 N4 O
NameN-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8t7d Chain B Residue 501 [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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PDB8t7d Mechanistic and Biostructural Studies of Mutant IDH1
Resolution3.444 Å
Binding residue
(original residue number in PDB)		R109 A111 I113 W124 I128 W267 M291
Binding residue
(residue number reindexed from 1)		R107 A109 I111 W122 I126 W259 M267
Annotation score1
External links
PDB RCSB:8t7d, PDBe:8t7d, PDBj:8t7d
PDBsum8t7d
PubMed
UniProtO75874|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)

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