8T7N

Crystal structure of the R132H mutant of IDH1 bound to compound 1

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	424	48048.6	2	UniProt (O75874) Pfam (PF00180)	Homo sapiens (human)	IDH,IDH1,Cytosolic NADP-isocitrate dehydrogenase,IDPc,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	C, E (A, B)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	2	Chemie (NAP) PubChem (5885) PubChem (46936685) PubChem (71717786) PubChem (4412) PubChem (90473931) PubChem (91972139) PubChem (145946263) PubChem (153311489) PubChem (174001641) PubChem (165382010)
3	D, F (A, B)	N-(4-tert-butylphenyl)-7,8-dimethyl-5,11-dihydro-6H-pyrido[2,3-b][1,5]benzodiazepine-6-carboxamide	non-polymer		400.5	2	Chemie (ZT3)
4	G, H (A, B)	water	water		18.0	99	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
His 132	Arg 132	variant
Leu 415	-	expression tag
Glu 416	-	expression tag
His 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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	96097.2
Non-Polymers*	Number of molecules	4
	Total formula weight	2287.8
All*	Total formula weight	98385.1

*Water molecules are not included.