8R3I

Proof of concept study of a probe molecule in TbPTR1

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	polymer	282	30200.4	4	UniProt (O76290) Pfam (PF13561)	Trypanosoma brucei
2	E, G, I, L (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
3	F, H, K, M (A, B, C, D)	~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide	non-polymer		410.5	4	Chemie (XSH)
4	J (C)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
5	N, O, P, Q (A, B, C, D)	water	water		18.0	547	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 268 (UniProt: O76290)

PDB	External Database	Details
Met -13	-	initiating methionine
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -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
Met 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	120801.7
Non-Polymers*	Number of molecules	9
	Total formula weight	4674.5
All*	Total formula weight	125476.3

*Water molecules are not included.