6ADG

Crystal Structures of IDH1 R132H in complex with AG-881

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	48135.7	3	UniProt (O75874) Pfam (PF00180) In PDB	Homo sapiens (Human)	Cytosolic NADP-isocitrate dehydrogenase
2	A, B	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
3	A	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
4	A, C	6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine	non-polymer		414.7	2	Chemie (9UO)
5		water	water		18.0	121	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
His 132	Arg 132	engineered mutation
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	144407.1
Non-Polymers*	Number of molecules	6
	Total formula weight	2368.9
All*	Total formula weight	146776.0

*Water molecules are not included.