PDB Entry (3sh8)
PDB ID: 3sh8 Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21705325 DOI: 10.1074/jbc.M110.198895
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P00808 (BLAC_BACLI) Organism: Bacillus licheniformis
Gene Symbol: penP Gene ID: 56670005
Protein Class: HYDROLASE
Ligand
Ligand Name:   cephaloridine
Canonical SMILES:   OC(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
Standard InChI:   InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1
HET Code:   CED PubChem:   5774
DrugBank:   - ChEMBL:   -
Molecular Formula:   C19H18N3O4S2+ Mol. Weight:   416.07333 logP:   1.0169
HBD:   2 HBA:   5
#Rotatable Bonds:   6 TPSA:   90.59
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 70 A 10.58 - Beta-Lactam
Binding Affinity
-