1TMG

crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59F mutant

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (E)	Subtilisin BPN'	polymer	281	28381.4	1	UniProt (P00782) Pfam (PF00082)	Bacillus amyloliquefaciens	Subtilisin Novo, Alkaline protease
2	B (I)	chymotrypsin inhibitor 2	polymer	64	7299.6	1	UniProt (Q40059) Pfam (PF00280)	Hordeum vulgare subsp. vulgare (domesticated barley)
3	C (E)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
4	D (E)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5	E, F, G (E)	CITRIC ACID	non-polymer		192.1	3	Chemie (CIT)
6	H, I, K, L (E)	PENTAETHYLENE GLYCOL	non-polymer		238.3	4	Chemie (1PE)
7	J (E)	POLYETHYLENE GLYCOL (N=34)	non-polymer		1529.8	1	Chemie (15P)
8	M, N (E, I)	water	water		18.0	458	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
Phe 59	Met 60	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	35681.0
Non-Polymers*	Number of molecules	10
	Total formula weight	3122.4
All*	Total formula weight	38803.4

*Water molecules are not included.