Brand  (β version)

PDB ID: 6VEI

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Ligands
Code Name Style Show Link
33O 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol PoSSuM
9UO 6-(6-chloropyridin-2-yl)-n2,n4-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine PoSSuM
ACT Acetate ion PoSSuM
MLA Malonic acid PoSSuM
MLT D-malate PoSSuM
NDP Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate PoSSuM
PEG Di(hydroxyethyl)ether PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
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Structure summary

Code : 6VEI   PDBj   RCSB PDB   PDBe
Header : ANTITUMOR PROTEIN
Title : Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor
Release Data : 2020-02-05
Compound :
mol_id molecule chains synonym
1 Isocitrate dehydrogenase [NADP] cytoplasmic A,B IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
ec: 1.1.1.42
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: IDH1, PICD
Authors : Padyana, A., Jin, L.
Keywords : IDH, CYTOSOLIC NADP-ISOCITRATE DEHYDROGENASE, OXALOSUCCINATE DECARBOXYLASE, NADP(+)-SPECIFIC ICDH, IDP, ANTITUMOR PROTEIN
Exp. method : X-RAY DIFFRACTION ( 2.10 Å )
Citation :

Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.

Konteatis, Z.,Artin, E.,Nicolay, B.  et al.
(2020)  Acs Med.Chem.Lett.  11 : 101 - 107

PubMed: 32071674
DOI: 10.1021/acsmedchemlett.9b00509

Reaction

Chain : A, B
UniProt : O75874 (IDHC_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
D-threo-isocitrate + NADP(+) = 2-oxoglutarate + CO2 + NADPH 1.1.1.42 PubMed:10521434, PubMed:19935646
left-to-right PubMed:19935646
Cofactor: Evidence: Note:
Mn(2+) ECO:0000269 | PubMed:19935646
ECO:0000269 | PubMed:19935646
Binds 1 Mg(2+) or Mn(2+) ion per subunit.