6BKZ

Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Isocitrate dehydrogenase [NADP] cytoplasmic	polymer	425	48154.7	2	UniProt (O75874) Pfam (PF00180) In PDB	Homo sapiens (Human)	IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	A, B	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	2	Chemie (NAP)
3	A, B	(7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide	non-polymer		501.6	2	Chemie (DWM)
4		water	water		18.0	737	Chemie (HOH)

Sequence modifications

A, 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	2
	Total formula weight	96309.5
Non-Polymers*	Number of molecules	4
	Total formula weight	2489.9
All*	Total formula weight	98799.4

*Water molecules are not included.