1TO1

crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 Y61A mutant

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	E	Subtilisin BPN'	polymer	281	28381.4	1	UniProt (P00782) Pfam (PF00082) In PDB	Bacillus amyloliquefaciens	Subtilisin Novo, Alkaline protease
2	I	chymotrypsin inhibitor 2	polymer	64	7191.5	1	UniProt (Q40059) Pfam (PF00280) In PDB	Hordeum vulgare subsp. vulgare (domesticated barley)
3	E	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
4	E	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5	E	CITRIC ACID	non-polymer		192.1	2	Chemie (CIT)
6	E, I	PENTAETHYLENE GLYCOL	non-polymer		238.3	4	Chemie (1PE)
7		water	water		18.0	501	Chemie (HOH)

Sequence modifications

E: 1 - 275 (UniProt: P00782)

PDB	External Database	Details
His 276	-	expression tag
His 277	-	expression tag
His 278	-	expression tag
His 279	-	expression tag
His 280	-	expression tag
His 281	-	expression tag

I: 21 - 83 (UniProt: Q40059)

PDB	External Database	Details
Met 20	-	initiating methionine
Ala 61	Tyr 62	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	35572.9
Non-Polymers*	Number of molecules	8
	Total formula weight	1400.4
All*	Total formula weight	36973.3

*Water molecules are not included.