3BMO

Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX4)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, D (A, C, D)	Pteridine reductase	polymer	288	30669.8	3	UniProt (O76290) Pfam (PF13561)	Trypanosoma brucei brucei
2	B (B)	Pteridine reductase	polymer	288	30685.8	1	UniProt (O76290) Pfam (PF13561)	Trypanosoma brucei brucei
3	AA, E, F, G, N... (D, A, B, C)	ACETATE ION	non-polymer		59.0	7	Chemie (ACT)
4	H (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5	BA, I, O, W (D, A, B, C)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
6	CA, J, P, X (D, A, B, C)	6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine	non-polymer		232.3	4	Chemie (AX4)
7	DA, K, Q, Y (D, A, B, C)	2,3-DIHYDROXY-1,4-DITHIOBUTANE	non-polymer		154.3	4	Chemie (DTT)
8	EA, L, R, Z (D, A, B, C)	(4S,5S)-1,2-DITHIANE-4,5-DIOL	non-polymer		152.2	4	Chemie (D1D)
9	M, S, T (A, B)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
10	FA, GA, HA, IA (A, B, C, D)	water	water		18.0	1211	Chemie (HOH)

Sequence modifications

A, 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

B: 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	122695.2
Non-Polymers*	Number of molecules	27
	Total formula weight	5841.4
All*	Total formula weight	128536.5

*Water molecules are not included.