5LGE

Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032

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, D	Isocitrate dehydrogenase [NADP] cytoplasmic	polymer	425	48135.7	4	UniProt (O75874) Pfam (PF00180) In PDB	Homo sapiens (Human)	IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	A, B, C, D	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	A, C	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
4	B, D	2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid	non-polymer		419.6	2	Chemie (6VN)
5	D	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
6		water	water		18.0	511	Chemie (HOH)

Sequence modifications

A, B, C, D: 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	4
	Total formula weight	192542.7
Non-Polymers*	Number of molecules	10
	Total formula weight	4058.0
All*	Total formula weight	196600.7

*Water molecules are not included.