3AS3

Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Chitinase A	polymer	584	63712.6	1	UniProt (Q9AMP1) Pfam (PF08329) Pfam (PF00704)	Vibrio harveyi
2	B, C (A)	2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole	non-polymer		243.3	2	Chemie (I5I)
3	D (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4	E (A)	water	water		18.0	224	Chemie (HOH)

Sequence modifications

A: 22 - 597 (UniProt: Q9AMP1)

PDB	External Database	Details
Gly 275	Trp 275	engineered mutation
Arg 598	-	expression tag
Ser 599	-	expression tag
His 600	-	expression tag
His 601	-	expression tag
His 602	-	expression tag
His 603	-	expression tag
His 604	-	expression tag
His 605	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	63712.6
Non-Polymers*	Number of molecules	3
	Total formula weight	578.7
All*	Total formula weight	64291.3

*Water molecules are not included.