Structure of PDB 8t7n Chain B Binding Site BS02

Receptor Information
>8t7n Chain B (length=393) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDAT
NDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNI
LGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYQYRATDFVVPGPGKVEI
TYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKG
WPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDM
VAQAMKSEGGFIWACKNLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQ
KGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAG
FMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAK
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 chain8t7n Chain B 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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PDB8t7n Mechanistic and Biostructural Studies of Mutant IDH1
Resolution2.26 Å
Binding residue
(original residue number in PDB)		R109 A111 I113 L120 W124 I128 I130 V255 W267 M291
Binding residue
(residue number reindexed from 1)		R107 A109 I111 L118 W122 I126 I128 V251 W263 M271
Annotation score1
External links
PDB RCSB:8t7n, PDBe:8t7n, PDBj:8t7n
PDBsum8t7n
PubMed
UniProtO75874|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)

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