6OEZ

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-N-(Cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrro-lidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}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, A	N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine	non-polymer		555.8	2	Chemie (M9J)
5		water	water		18.0	204	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	6
	Total formula weight	3159.4
All*	Total formula weight	110155.3

*Water molecules are not included.