6OEX

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	B, A	Trypanothione reductase	polymer	495	53498.0	2	UniProt (Q389T8) Pfam (PF07992) Pfam (PF02852) In PDB	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
2	B, A	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
3	B, A	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	2	Chemie (EPE)
4	B	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	B, A	3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine	non-polymer		597.8	2	Chemie (M9Y)
6		water	water		18.0	563	Chemie (HOH)

Sequence modifications

B, A: 1 - 492 (UniProt: Q389T8)

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	2
	Total formula weight	106995.9
Non-Polymers*	Number of molecules	8
	Total formula weight	3435.4
All*	Total formula weight	110431.3

*Water molecules are not included.