6VEI

Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Isocitrate dehydrogenase [NADP] cytoplasmic	polymer	425	48135.7	2	UniProt (O75874) Pfam (PF00180)	Homo sapiens (Human)	IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	C, J (A, B)	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
3	D (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	E (A)	3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol	non-polymer		590.7	1	Chemie (33O)
5	F, G, L, M (A, B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	4	Chemie (PEG)
6	H (A)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
7	I (A)	MALONIC ACID	non-polymer		104.1	1	Chemie (MLA)
8	K (B)	6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine	non-polymer		414.7	1	Chemie (9UO)
9	N (B)	D-MALATE	non-polymer		134.1	1	Chemie (MLT)
10	O, P (A, B)	water	water		18.0	638	Chemie (HOH)

Sequence modifications

A, B: 1 - 414 (UniProt: O75874)

PDB	External Database	Details
His 132	Arg 132	engineered mutation
Ser 415	-	expression tag
Leu 416	-	expression tag
Glu 417	-	expression tag
His 418	-	expression tag
His 419	-	expression tag
His 420	-	expression tag
His 421	-	expression tag
His 422	-	expression tag
His 423	-	expression tag
His 424	-	expression tag
His 425	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	96271.4
Non-Polymers*	Number of molecules	12
	Total formula weight	3314.0
All*	Total formula weight	99585.4

*Water molecules are not included.