5A93

293K Joint X-ray Neutron with Cefotaxime: 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	0046677	biological_process	response to antibiotic

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 1292

Chain	Residue
A	TRP229
A	PRO252
A	GLU254
A	ASN255
A	HIS256
A	HOH2232
A	HOH2233

---

site_id	AC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE SO4 A 1293

Chain	Residue
A	ASN274
A	ASN276
A	ASP277
A	HOH2056
A	HOH2152
A	HOH2224
A	HOH2226
A	HOH2234
A	HOH2235
A	LYS82
A	ALA198

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1294

Chain	Residue
A	ALA52
A	ARG178
A	HOH2143
A	HOH2236

---

site_id	AC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 1295

Chain	Residue
A	HIS89
A	ASN92

---

site_id	AC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 1296

Chain	Residue
A	HIS112
A	PRO226
A	LYS227
A	SER228
A	HOH2083
A	HOH2194
A	HOH2238

---

site_id	AC6
Number of Residues	17
Details	Binding site for Ligand PCZ A1291 bound to SER A 70

Chain	Residue
A	CYS69
A	SER70
A	ASN104
A	TYR105
A	SER130
A	ASN132
A	PRO167
A	ASN170
A	LYS234
A	THR235
A	GLY236
A	SER237
A	GLY238
A	ASN274
A	HOH2198
A	HOH2200
A	HOH2201

---

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

---