8BRR

Crystal structure of a variant of penicillin G acylase from Bacillaceae i. s. sp. FJAT-27231 with reduced surface entropy and additionally engineered crystal contact

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Penicillin G acylase	polymer	212	24683.8	2	UniProt (A0A0K9H482)	Bacillus sp. FJAT-27231
2	B, D (B, D)	Penicillin G acylase	polymer	538	61372.8	2	UniProt (A0A0K9H482)	Bacillus sp. FJAT-27231
3	E, I (B, D)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	2	Chemie (EPE)
4	F, J (B, D)	(R,R)-2,3-BUTANEDIOL	non-polymer		90.1	2	Chemie (BU3)
5	G, H, K, L (B, D)	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
6	M, N, O, P (A, B, C, D)	water	water		18.0	1109	Chemie (HOH)

Sequence modifications

A, C: 1 - 212 (UniProt: A0A0K9H482)

PDB	External Database	Details
Ala 201	Lys 225	engineered mutation
Ala 202	Lys 226	engineered mutation
Ala 203	Glu 227	engineered mutation

B, D: 1 - 538 (UniProt: A0A0K9H482)

PDB	External Database	Details
Ala 135	Lys 402	engineered mutation
Ala 136	Glu 403	engineered mutation
Ala 137	Lys 404	engineered mutation
Ala 403	Lys 670	engineered mutation
Ala 404	Glu 671	engineered mutation
Ala 405	Glu 672	engineered mutation
Val 408	Lys 675	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	172113.3
Non-Polymers*	Number of molecules	8
	Total formula weight	817.2
All*	Total formula weight	172930.4

*Water molecules are not included.