6E43

Crystal structure of human indoleamine 2,3-dioxygenase 1 (IDO1) in complex with a BMS-978587 analog

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, D (A, B, C, D)	Indoleamine 2,3-dioxygenase 1	polymer	405	45300.9	4	UniProt (P14902) Pfam (PF01231)	Homo sapiens (Human)	IDO-1,Indoleamine-pyrrole 2,3-dioxygenase
2	E, G, I, K (A, B, C, D)	(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid	non-polymer		463.6	4	Chemie (HQM)
3	F, H, J, L (A, B, C, D)	BENZOIC ACID	non-polymer		122.1	4	Chemie (BEZ)
4	M, N, O, P (A, B, C, D)	water	water		18.0	1253	Chemie (HOH)

Sequence modifications

A, B, C, D: 15 - 403 (UniProt: P14902)

PDB	External Database	Details
Met -1	-	initiating methionine
Gly 0	-	expression tag
Ser 1	-	expression tag
Ser 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
His 8	-	expression tag
Ser 9	-	expression tag
Ser 10	-	expression tag
Gly 11	-	expression tag
Ser 12	-	expression tag
Ala 13	-	expression tag
Ala 14	-	expression tag
Ala 116	Lys 116	engineered mutation
Ala 117	Lys 117	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	181203.6
Non-Polymers*	Number of molecules	8
	Total formula weight	2342.9
All*	Total formula weight	183546.5

*Water molecules are not included.