6O2Y

Crystal structure of IDH1 R132H mutant in complex with compound 24

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (A, B, C)	Isocitrate dehydrogenase [NADP] cytoplasmic	polymer	425	48177.7	3	UniProt (O75874) Pfam (PF00180)	Homo sapiens (Human)	IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	D, G, I (A, B, C)	4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile	non-polymer		339.8	3	Chemie (LJY)
3	E, H, J (A, B, C)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	3	Chemie (NAP)
4	F (A)	BETA-MERCAPTOETHANOL	non-polymer		78.1	1	Chemie (BME)
5	K, L, M (A, B, C)	water	water		18.0	23	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
His 132	Arg 132	engineered mutation
Glu 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	3
	Total formula weight	144533.2
Non-Polymers*	Number of molecules	7
	Total formula weight	3327.7
All*	Total formula weight	147860.8

*Water molecules are not included.