6ADI

Crystal Structures of IDH2 R140Q in complex with AG-881

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Isocitrate dehydrogenase [NADP], mitochondrial	polymer	419	47541.2	2	UniProt (P48735) Pfam (PF00180) In PDB	Homo sapiens (Human)	IDH,ICD-M,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	A, B	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
3	A	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)
4		water	water		18.0	468	Chemie (HOH)

Sequence modifications

A, B: 41 - 452 (UniProt: P48735)

PDB	External Database	Details
Met 40	-	initiating methionine
Gln 140	Arg 140	engineered mutation
His 453	-	expression tag
His 454	-	expression tag
His 455	-	expression tag
His 456	-	expression tag
His 457	-	expression tag
His 458	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	95082.4
Non-Polymers*	Number of molecules	3
	Total formula weight	1905.6
All*	Total formula weight	96988.0

*Water molecules are not included.