Structure of PDB 8t7o Chain B Binding Site BS01

Receptor Information

>8t7o Chain B (length=392) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDAT
NDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNI
LGGTVFREAIICKNIPRLVSGWVKPIIIGHHQYRATDFVVPGPGKVEITY
TPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWP
LYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVA
QAMKSEGGFIWACKNSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQK
GQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGF
MTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAK

Ligand information

Ligand ID

IV3

InChI

InChI=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

InChIKey

WIJZXSAJMHAVGX-DHLKQENFSA-N

SMILES

Software	SMILES
CACTVS 3.385	Fc1cncc(c1)N([C@H](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)C#N
OpenEye OEToolkits 2.0.7	c1ccc(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 3.385	Fc1cncc(c1)N([CH](C(=O)NC2CC(F)(F)C2)c3ccccc3Cl)C(=O)[CH]4CCC(=O)N4c5cc(ccn5)C#N
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(C(=O)NC2CC(C2)(F)F)N(c3cc(cnc3)F)C(=O)C4CCC(=O)N4c5cc(ccn5)C#N)Cl
ACDLabs 12.01	FC1(F)CC(C1)NC(=O)C(c1ccccc1Cl)N(c1cc(F)cnc1)C(=O)C1CCC(=O)N1c1nccc(C#N)c1

Formula

C28 H22 Cl F3 N6 O3

Name

ivosidenib;
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 chain

8t7o Chain A Residue 502 [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	8t7o Mechanistic and Biostructural Studies of Mutant IDH1
Resolution	2.053 Å
Binding residue (original residue number in PDB)	L120 W124 I130 M259 W267 C269 N271
Binding residue (residue number reindexed from 1)	L118 W122 I128 M253 W261 C263 N265
Annotation score	1

External links

PDB	RCSB:8t7o, PDBe:8t7o, PDBj:8t7o
PDBsum	8t7o
PubMed
UniProt	O75874\|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)

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