PDB Entry (1fcm)
PDB ID: 1fcm Resolution: 2.46 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: 10.1021/ja001676x
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P00811 (AMPC_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: ampC Gene ID: 948669
Protein Class: HYDROLASE
Ligand
Ligand Name:   cloxacillin
Canonical SMILES:   Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl
Standard InChI:   InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
HET Code:   CXU PubChem:   6098
DrugBank:   DB01147 ChEMBL:   CHEMBL891
Molecular Formula:   C19H18ClN3O5S Mol. Weight:   435.06558 logP:   2.54872
HBD:   2 HBA:   6
#Rotatable Bonds:   4 TPSA:   112.74
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 61 A 18.93 - Beta-Lactam
Binding Affinity
-