5A91

15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0008800	molecular_function	beta-lactamase activity
A	0016787	molecular_function	hydrolase activity
A	0017001	biological_process	antibiotic catabolic process
A	0030655	biological_process	beta-lactam antibiotic catabolic process
A	0046677	biological_process	response to antibiotic

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 A 1291

Chain	Residue
A	SER70
A	SER130
A	LYS234
A	THR235
A	GLY236
A	SER237
A	HOH2118
A	HOH2209
A	HOH2439

---

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 A 1292

Chain	Residue
A	TRP229
A	PRO252
A	GLU254
A	ASN255
A	HIS256
A	PHE290
A	HOH2410
A	HOH2438
A	HOH2440

---

site_id	AC3
Number of Residues	12
Details	BINDING SITE FOR RESIDUE SO4 A 1293

Chain	Residue
A	LYS82
A	ALA198
A	ASN274
A	ASN276
A	ASP277
A	HOH2127
A	HOH2323
A	HOH2325
A	HOH2370
A	HOH2422
A	HOH2427
A	HOH2441

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1294

Chain	Residue
A	LYS88
A	HIS89
A	ASN92
A	HOH2154
A	HOH2157
A	HOH2442

---

site_id	AC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 1295

Chain	Residue
A	ALA52
A	ARG178
A	HOH2054
A	HOH2293
A	HOH2313
A	HOH2408
A	HOH2409

---

Functional Information from PROSITE/UniProt

site_id	PS00146
Number of Residues	16
Details	BETA_LACTAMASE_A Beta-lactamase class-A active site. FaMCSTsKvmaAAAVL

Chain	Residue	Details
A	PHE66-LEU81

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Acyl-ester intermediate => ECO:0000255|PROSITE-ProRule:PRU10101

Chain	Residue	Details
A	SER70

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	BINDING: BINDING => ECO:0000250

Chain	Residue	Details
A	LYS234

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