4CLE

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, B, C, D (A, B, C, D)	PTERIDINE REDUCTASE 1	polymer	288	30669.8	4	UniProt (O76290) Pfam (PF13561)	TRYPANOSOMA BRUCEI BRUCEI	PTR1
2	E, H, K, N (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	F, G, I, L, O... (A, B, C, D)	4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine	non-polymer		203.2	6	Chemie (JR2)
4	J, M (B, C)	DITHIANE DIOL	non-polymer		152.2	2	Chemie (DTD)
5	Q, R, S, T (A, B, C, D)	water	water		18.0	923	Chemie (HOH)

Sequence modifications

A, B, C, 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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	122679.2
Non-Polymers*	Number of molecules	12
	Total formula weight	4497.6
All*	Total formula weight	127176.7

*Water molecules are not included.