8BAY

Crystal Structure of IDH1 variant R132C S280F in complex with NADPH, Ca2+ and 3-butyl-2-oxoglutarate

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	422	47797.4	3	UniProt (O75874) Pfam (PF00180)	Homo sapiens (human)	IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	D, E, L, O, Q (A, B, C)	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
3	F, K, P (A, B, C)	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	3	Chemie (NDP)
4	G, M, R (A, B, C)	(R)-3-butyl-2-oxopentanedioic acid	non-polymer		202.2	3	Chemie (QDC)
5	H, N, S (A, B, C)	(S)-3-butyl-2-oxopentanedioic acid	non-polymer		202.2	3	Chemie (QD8)
6	I, J, T (A, C)	CALCIUM ION	non-polymer		40.1	3	Chemie (CA)
7	U, V, W (A, B, C)	water	water		18.0	224	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Cys 132	Arg 132	engineered mutation
Phe 280	Ser 280	engineered mutation
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

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	143392.2
Non-Polymers*	Number of molecules	17
	Total formula weight	4030.2
All*	Total formula weight	147422.4

*Water molecules are not included.