4CMI

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, D (A, D)	PTERIDINE REDUCTASE 1	polymer	288	30685.8	2	UniProt (O76290) Pfam (PF13561)	TRYPANOSOMA BRUCEI BRUCEI
2	B, C (B, C)	PTERIDINE REDUCTASE 1	polymer	288	30669.8	2	UniProt (O76290) Pfam (PF13561)	TRYPANOSOMA BRUCEI BRUCEI
3	E, G, J, M (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
4	F, H, K, N (A, B, C, D)	2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one	non-polymer		381.2	4	Chemie (M4V)
5	I, L (B, C)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
6	O, P, Q, R (A, B, C, D)	water	water		18.0	698	Chemie (HOH)

Sequence modifications

A, D: 1 - 268 (UniProt: O76290)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

B, C: 1 - 268 (UniProt: O76290)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	122711.2
Non-Polymers*	Number of molecules	10
	Total formula weight	4616.6
All*	Total formula weight	127327.8

*Water molecules are not included.