6E41

CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferric heme and an Epacadostat 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	Indoleamine 2,3-dioxygenase 1	polymer	405	45300.9	4	UniProt (P14902) Pfam (PF01231) In PDB	Homo sapiens (Human)	IDO-1,Indoleamine-pyrrole 2,3-dioxygenase
2	A, B, C, D	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	A, B, C, D	N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide	non-polymer		455.3	6	Chemie (HQS)
4		water	water		18.0	286	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	10
	Total formula weight	5197.6
All*	Total formula weight	186401.2

*Water molecules are not included.