3JQF

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 1,3,5-triazine-2,4,6-triamine (AX2)

Replaces:  3BMM

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, D (A, B, D)	Pteridine reductase 1	polymer	288	30669.8	3	UniProt (Q581W1) Pfam (PF13561)	Trypanosoma brucei
2	C (C)	Pteridine reductase 1	polymer	288	30685.8	1	UniProt (Q581W1) Pfam (PF13561)	Trypanosoma brucei
3	E, N, R, Y (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
4	F, O, S, Z (A, B, C, D)	1,3,5-triazine-2,4,6-triamine	non-polymer		126.1	4	Chemie (AX2)
5	AA, G, M, P, T (D, A, B, C)	2,3-DIHYDROXY-1,4-DITHIOBUTANE	non-polymer		154.3	5	Chemie (DTT)
6	BA, H, Q, U (D, A, B, C)	(4S,5S)-1,2-DITHIANE-4,5-DIOL	non-polymer		152.2	4	Chemie (D1D)
7	CA, I, J, K, V... (D, A, C)	ACETATE ION	non-polymer		59.0	6	Chemie (ACT)
8	L, X (A, C)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
9	DA, EA, FA, GA (A, B, C, D)	water	water		18.0	1059	Chemie (HOH)

Sequence modifications

A, B, 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

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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	122695.2
Non-Polymers*	Number of molecules	25
	Total formula weight	5396.7
All*	Total formula weight	128091.9

*Water molecules are not included.