8VHB

Crystal Structure of Human IDH1 R132Q in complex with NADPH and Alpha-Ketoglutarate

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	430	48500.1	4	UniProt (O75874) Pfam (PF00180) In PDB	Homo sapiens (human)	IDH,IDH1,Cytosolic NADP-isocitrate dehydrogenase,IDPc,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	C, A	2-OXOGLUTARIC ACID	non-polymer		146.1	2	Chemie (AKG)
3	C, A	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
4	C, A, D, B	GLYCEROL	non-polymer		92.1	8	Chemie (GOL)
5	C, A, D, B	THIOCYANATE ION	non-polymer		58.1	15	Chemie (SCN)
6	C, A, D, B	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
7	C, A, D	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
8	D, B	(3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid	non-polymer		889.5	2	Chemie (EE1)
9	D	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
10		water	water		18.0	1071	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Gln 132	Arg 132	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	194000.5
Non-Polymers*	Number of molecules	38
	Total formula weight	5578.3
All*	Total formula weight	199578.7

*Water molecules are not included.