6BL0

Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11

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	Isocitrate dehydrogenase [NADP] cytoplasmic	polymer	425	48154.7	3	UniProt (O75874) Pfam (PF00180) In PDB	Homo sapiens (Human)	IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	A, C	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
3	A, C	ISOCITRIC ACID	non-polymer		192.1	3	Chemie (ICT)
4	A	(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile	non-polymer		409.5	1	Chemie (DWJ)
5	B, C	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	2	Chemie (NAP)
6		water	water		18.0	574	Chemie (HOH)

Sequence modifications

A, B, C: 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	3
	Total formula weight	144464.2
Non-Polymers*	Number of molecules	9
	Total formula weight	2545.6
All*	Total formula weight	147009.8

*Water molecules are not included.