Structure of PDB 8t7d Chain D Binding Site BS01

Receptor Information

>8t7d Chain D (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDA
TNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRN
ILGGTVFREAIICKNIPRLVSGWVKPIIIGRHTDFVVPGPGKVEITYTPS
DGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYL
STKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAM
KSFIWACKYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETS
TNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDL
AACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAK

Ligand information

Ligand ID

ZT3

InChI

InChI=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)

InChIKey

RHGZKBFOWYGLDJ-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	CC(C)(C)c1ccc(cc1)NC(=O)N1Cc2cccnc2Nc2ccc(C)c(C)c21
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1C)N(Cc3cccnc3N2)C(=O)Nc4ccc(cc4)C(C)(C)C
CACTVS 3.385	Cc1ccc2Nc3ncccc3CN(C(=O)Nc4ccc(cc4)C(C)(C)C)c2c1C

Formula

C25 H28 N4 O

Name

N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide

ChEMBL

DrugBank

ZINC

PDB chain

8t7d Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8t7d Mechanistic and Biostructural Studies of Mutant IDH1
Resolution	3.444 Å
Binding residue (original residue number in PDB)	A111 I113 W124 I128 M291
Binding residue (residue number reindexed from 1)	A110 I112 W123 I127 M265
Annotation score	1

External links

PDB	RCSB:8t7d, PDBe:8t7d, PDBj:8t7d
PDBsum	8t7d
PubMed
UniProt	O75874\|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)

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