6BKY

Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2

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, E... (D, C, F, A, E...)	Isocitrate dehydrogenase [NADP] cytoplasmic	polymer	425	48154.7	6	UniProt (O75874) Pfam (PF00180)	Homo sapiens (Human)	IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	G, K, O (D, F, A)	(2S)-2-hydroxybutanedioic acid	non-polymer		134.1	3	Chemie (LMR)
3	H, J, L, M (D, F, A)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG)
4	I, N, P (D, A, E)	4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE	non-polymer		449.7	3	Chemie (K32)
5	Q, R, S, T, U... (D, C, F, A, E...)	water	water		18.0	1401	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
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	6
	Total formula weight	288928.4
Non-Polymers*	Number of molecules	10
	Total formula weight	1848.6
All*	Total formula weight	290777.0

*Water molecules are not included.