4APN

Structure of TR from Leishmania infantum in complex with a diarylpirrole-based inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	TRYPANOTHIONE REDUCTASE	polymer	511	55257.5	2	UniProt (A4HSF7) Pfam (PF07992) Pfam (PF02852) In PDB	LEISHMANIA INFANTUM
2	A, B	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
3	A, B	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
4	B	4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine	non-polymer		422.6	4	Chemie (JV0)
5		water	water		18.0	5	Chemie (HOH)

Sequence modifications

A, B: 1 - 491 (UniProt: A4HSF7)

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	2
	Total formula weight	110515.1
Non-Polymers*	Number of molecules	8
	Total formula weight	4752.5
All*	Total formula weight	115267.6

*Water molecules are not included.