2XD5

Structural insights into the catalytic mechanism and the role of Streptococcus pneumoniae PBP1b

Replaces:  2JCI

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)	PENICILLIN-BINDING PROTEIN 1B	polymer	494	54142.9	2	UniProt (Q7CRA4) Pfam (PF00905)	STREPTOCOCCUS PNEUMONIAE
2	C, G (A, B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
3	D, H (A, B)	N-BENZOYL-D-ALANINE	non-polymer		193.2	2	Chemie (S2D)
4	E, F (A)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	I, J (A, B)	water	water		18.0	250	Chemie (HOH)

Sequence modifications

A, B: 323 - 791 (UniProt: Q7CRA4)

PDB	External Database	Details
Asp 101	-	expression tag
Ile 102	-	expression tag
Ser 103	-	expression tag
Ser 104	-	expression tag
Ile 105	-	expression tag
Ser 106	-	expression tag
Glu 107	-	expression tag
Ile 108	-	expression tag
Thr 109	-	expression tag
Tyr 110	-	expression tag
Ser 111	-	expression tag
Asp 112	-	expression tag
Gly 113	-	expression tag
Thr 114	-	expression tag
Val 115	-	expression tag
Ile 116	-	expression tag
Ala 117	-	expression tag
Ser 118	-	expression tag
Ile 119	-	expression tag
Glu 120	-	expression tag
Ser 121	-	expression tag
Asp 122	-	expression tag
Met 123	-	expression tag
Leu 124	-	expression tag
Arg 125	-	expression tag
Gln 336	Arg 336	engineered mutation
Gln 686	Arg 686	engineered mutation
Gln 687	Arg 687	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	108285.9
Non-Polymers*	Number of molecules	6
	Total formula weight	649.4
All*	Total formula weight	108935.3

*Water molecules are not included.