3JQ6

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6,7-bis(1-methylethyl)pteridine-2,4-diamine (DX1)

Replaces:  3BMD

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)	Pteridine reductase 1	polymer	288	30669.8	4	UniProt (Q581W1) Pfam (PF13561)	Trypanosoma brucei
2	E, H, K, P (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	F, I, L, N (A, B, C, D)	6,7-bis(1-methylethyl)pteridine-2,4-diamine	non-polymer		246.3	4	Chemie (DX1)
4	G, J, M, O (A, B, C, D)	2,3-DIHYDROXY-1,4-DITHIOBUTANE	non-polymer		154.3	4	Chemie (DTT)
5	Q, R, S, T (A, B, C, D)	water	water		18.0	1023	Chemie (HOH)

Sequence modifications

A, B, C, 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	122679.2
Non-Polymers*	Number of molecules	12
	Total formula weight	4575.9
All*	Total formula weight	127255.0

*Water molecules are not included.