Structure of PDB 5i96 Chain A Binding Site BS03

Receptor Information
>5i96 Chain A (length=417) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRD
QTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIQ
NILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVADRAG
TFKMVFTPKDGSGVKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAI
QKKWPLYMSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLI
DDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGK
TIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQD
LIRFAQMLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDT
IKSNLDRALGRQHHHHH
Ligand information
Ligand ID69Q
InChIInChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
InChIKeyDYLUUSLLRIQKOE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(cccc(c1nc(NCC(O)(C)C)nc(n1)Nc2cc(ncc2)C(F)(F)F)n3)C(F)(F)F
OpenEye OEToolkits 2.0.4CC(C)(CNc1nc(nc(n1)Nc2ccnc(c2)C(F)(F)F)c3cccc(n3)C(F)(F)F)O
CACTVS 3.385CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c3cccc(n3)C(F)(F)F
FormulaC19 H17 F6 N7 O
Name2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol;
Enasidenib;
AG-221
ChEMBLCHEMBL3989908
DrugBankDB13874
ZINCZINC000222731806
PDB chain5i96 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i96 AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y311 D312 V315 Q316 I319
Binding residue
(residue number reindexed from 1)		Y271 D272 V275 Q276 I279
Annotation score1
Binding affinityBindingDB: IC50=1080nM
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:5i96, PDBe:5i96, PDBj:5i96
PDBsum5i96
PubMed28193778
UniProtP48735|IDHP_HUMAN Isocitrate dehydrogenase [NADP], mitochondrial (Gene Name=IDH2)

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