9JNF

Crystal Structure of SME-1 E166A mutant in complex with Ertapenem

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	beta-lactamase	polymer	275	30345.3	2	UniProt (Q54488) UniProt (by SIFTS) (P52682)	Serratia marcescens	SME E166A
2	C, E (A, B)	(2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid	non-polymer		477.5	2	Chemie (2RG)
3	D, F (A, B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
4	G (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	H (B)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	I, J (A, B)	water	water		18.0	104	Chemie (HOH)

Sequence modifications

A, B: 1 - 267 (UniProt: Q54488)

PDB	External Database	Details
Met -1	-	initiating methionine
Gly 0	-	expression tag
Ala 143	Glu 170	engineered mutation
His 268	-	expression tag
His 269	-	expression tag
His 270	-	expression tag
His 271	-	expression tag
His 272	-	expression tag
His 273	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	60690.5
Non-Polymers*	Number of molecules	6
	Total formula weight	1264.8
All*	Total formula weight	61955.4

*Water molecules are not included.