Structure of PDB 4ja8 Chain B Binding Site BS01

Receptor Information
>4ja8 Chain B (length=406) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQT
DDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIQNI
LGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVADRAGTF
KMVFTPKDGSGVKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQK
KWPLYMSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDD
MVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTI
EAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLI
RFAQMLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDTIK
SNLDRA
Ligand information
Ligand ID1K9
InChIInChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
InChIKeyCCAWRGNYALGPQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F
CACTVS 3.370FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
FormulaC21 H18 F3 N3 O3 S2
Name1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
ChEMBLCHEMBL3392845
DrugBank
ZINCZINC000095803998
PDB chain4ja8 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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PDB4ja8 Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		W164 V294 V297 L298 Y311 D312 Q316 I319
Binding residue
(residue number reindexed from 1)		W122 V252 V255 L256 Y269 D270 Q274 I277
Annotation score1
Binding affinityBindingDB: IC50=60nM
Enzymatic activity
Enzyme Commision number 1.1.1.42: isocitrate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004450 isocitrate dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process
GO:0006103 2-oxoglutarate metabolic process
GO:0006739 NADP metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005777 peroxisome
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ja8, PDBe:4ja8, PDBj:4ja8
PDBsum4ja8
PubMed23558173
UniProtP48735|IDHP_HUMAN Isocitrate dehydrogenase [NADP], mitochondrial (Gene Name=IDH2)

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