36TD

Crystal Structure of IDH2 (R172K) in complex with covalent inhibitor LY3410738

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Isocitrate dehydrogenase [NADP], mitochondrial	polymer	461	51997.3	2	UniProt (P48735)	Homo sapiens (human)	IDH,ICD-M,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	C, E (A, B)	7-{[(1S)-1-{4-[(1S)-2-cyclopropyl-1-(4-propanoylpiperazin-1-yl)ethyl]phenyl}ethyl]amino}-1-ethyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one	non-polymer		506.6	2	Chemie (A1DLL)
3	D (A)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	1	Chemie (NAP)
4	F, G (A, B)	water	water		18.0	407	Chemie (HOH)

Sequence modifications

A, B: 1 - 452 (UniProt: P48735)

PDB	External Database	Details
Lys 172	Arg 172	variant
Ala 453	-	expression tag
Ala 454	-	expression tag
Ala 455	-	expression tag
His 456	-	expression tag
His 457	-	expression tag
His 458	-	expression tag
His 459	-	expression tag
His 460	-	expression tag
His 461	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	103994.6
Non-Polymers*	Number of molecules	3
	Total formula weight	1756.7
All*	Total formula weight	105751.3

*Water molecules are not included.