3IUT

The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Cruzipain	polymer	221	23498.0	1	UniProt (P25779) Pfam (PF00112) In PDB	Trypanosoma cruzi	Cruzaine, Major cysteine proteinase
2	A	(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one	non-polymer		407.6	1	Chemie (KB2)
3	A	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
4		water	water		18.0	265	Chemie (HOH)

Sequence modifications

A: 1 - 215 (UniProt: P25779)

PDB	External Database	Details
Ala 49	Ser 171	engineered mutation
Gly 172	Ser 294	engineered mutation
His 216	-	expression tag
His 217	-	expression tag
His 218	-	expression tag
His 219	-	expression tag
His 220	-	expression tag
His 221	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	23498.0
Non-Polymers*	Number of molecules	5
	Total formula weight	655.8
All*	Total formula weight	24153.8

*Water molecules are not included.