6BL1

Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	B, C, A	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	B, C	ISOCITRIC ACID	non-polymer		192.1	3	Chemie (ICT)
3	B, C, A	(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile	non-polymer		408.5	3	Chemie (DWG)
4	B, C	CALCIUM ION	non-polymer		40.1	3	Chemie (CA)
5		water	water		18.0	710	Chemie (HOH)

Sequence modifications

B, C, A: 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	1922.1
All*	Total formula weight	146386.3

*Water molecules are not included.