9B81

Crystal structure of wild type IDH1 bound to compound 4

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] cytoplasmic	polymer	424	48048.6	2	UniProt (O75874) Pfam (PF00180)	Homo sapiens (human)	IDH,IDH1,Cytosolic NADP-isocitrate dehydrogenase,IDPc,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase
2	C, F (A, B)	2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile	non-polymer		480.5	2	Chemie (A1AI4)
3	D, G (A, B)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	2	Chemie (NAP)
4	E (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5	H, I (A, B)	water	water		18.0	47	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
His 132	Arg 132	variant
Leu 415	-	expression tag
Glu 416	-	expression tag
His 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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	96097.2
Non-Polymers*	Number of molecules	5
	Total formula weight	2539.9
All*	Total formula weight	98637.1

*Water molecules are not included.