6U4J

Crystal structure of IDH1 R132H mutant in complex with FT-2102

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] cytoplasmic	polymer	425	48135.7	2	UniProt (O75874) Pfam (PF00180) In PDB	Homo sapiens (Human)	IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	A, B	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	2	Chemie (NAP)
3	A, B	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
4	A, B	5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile	non-polymer		354.8	2	Chemie (PWV)
5	B	CITRATE ANION	non-polymer		189.1	1	Chemie (FLC)
6		water	water		18.0	860	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	7
	Total formula weight	2456.4
All*	Total formula weight	98727.8

*Water molecules are not included.