3JQA

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-1,9-dihydro-6H-purine-6-thione (DX4)

Replaces:  3BMG

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Pteridine reductase 1	polymer	288	30669.8	1	UniProt (Q581W1) Pfam (PF13561)	Trypanosoma brucei
2	B, C (B, C)	Pteridine reductase 1	polymer	288	30685.8	2	UniProt (Q581W1) Pfam (PF13561)	Trypanosoma brucei
3	D (D)	Pteridine reductase 1	polymer	288	30701.8	1	UniProt (Q581W1) Pfam (PF13561)	Trypanosoma brucei
4	E, G, I, K (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
5	F, H, J, L (A, B, C, D)	2-amino-1,9-dihydro-6H-purine-6-thione	non-polymer		167.2	4	Chemie (DX4)
6	M, N, O, P (A, B, C, D)	water	water		18.0	638	Chemie (HOH)

Sequence modifications

A: 1 - 268 (UniProt: Q581W1)

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: Q581W1)

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

D: 1 - 268 (UniProt: Q581W1)

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	122743.2
Non-Polymers*	Number of molecules	8
	Total formula weight	3642.4
All*	Total formula weight	126385.5

*Water molecules are not included.