2YHI

Trypanosoma brucei PTR1 in complex with inhibitor WH16

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	PTERIDINE REDUCTASE, PUTATIVE	polymer	288	30685.8	2	UniProt (Q581W1) Pfam (PF13561)	TRYPANOSOMA BRUCEI	PTR1
2	B, D (B, D)	PTERIDINE REDUCTASE, PUTATIVE	polymer	288	30669.8	2	UniProt (Q581W1) Pfam (PF13561)	TRYPANOSOMA BRUCEI	PTR1
3	E, I, L, O (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
4	F, J, M, P (A, B, C, D)	5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE	non-polymer		163.6	4	Chemie (W16)
5	G (A)	(2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL	non-polymer		154.3	1	Chemie (DTV)
6	H, R (A, D)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
7	K (B)	(2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL	non-polymer		154.3	1	Chemie (DTU)
8	N, Q (C, D)	2,3-DIHYDROXY-1,4-DITHIOBUTANE	non-polymer		154.3	2	Chemie (DTT)
9	S, T, U, V (A, B, C, D)	water	water		18.0	536	Chemie (HOH)

Sequence modifications

A, 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

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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	122711.2
Non-Polymers*	Number of molecules	14
	Total formula weight	4363.2
All*	Total formula weight	127074.4

*Water molecules are not included.