8PF5

Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Trypanothione reductase	polymer	495	53556.0	1	UniProt (A0A3L6KZJ1) Pfam (PF07992) Pfam (PF02852) UniProt (by SIFTS) (Q389T8)	Trypanosoma brucei	N(1),N(8)-bis(glutathionyl)spermidine reductase
2	B, C (B, C)	Trypanothione reductase	polymer	494	53440.9	2	UniProt (A0A3L6KZJ1) Pfam (PF07992) Pfam (PF02852) UniProt (by SIFTS) (Q389T8)	Trypanosoma brucei	N(1),N(8)-bis(glutathionyl)spermidine reductase
3	D (D)	Trypanothione reductase	polymer	495	53498.0	1	UniProt (A0A3L6KZJ1) Pfam (PF07992) Pfam (PF02852) UniProt (by SIFTS) (Q389T8)	Trypanosoma brucei	N(1),N(8)-bis(glutathionyl)spermidine reductase
4	E, I, L, P (A, B, C, D)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	4	Chemie (FAD)
5	F, J, M, Q (A, B, C, D)	4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide	non-polymer		652.6	4	Chemie (YJK)
6	G, K, N, O (A, B, C)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	4	Chemie (PEG)
7	H, R (A, D)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
8	S, T, U, V (A, B, C, D)	water	water		18.0	340	Chemie (HOH)

Sequence modifications

A: 1 - 496 (UniProt: A0A3L6KZJ1)

PDB	External Database	Details
Ser -1	-	expression tag
His 0	-	expression tag
Asp 497	-	expression tag

B, C: 1 - 492 (UniProt: A0A3L6KZJ1)

PDB	External Database	Details
Ser -1	-	expression tag
His 0	-	expression tag

D: 1 - 492 (UniProt: A0A3L6KZJ1)

PDB	External Database	Details
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	213935.8
Non-Polymers*	Number of molecules	14
	Total formula weight	6333.4
All*	Total formula weight	220269.2

*Water molecules are not included.