PDB Entry (4ivk)
PDB ID: 4ivk Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23737193 DOI: 10.1002/prot.24334
Protein
Protein Name: Carboxylesterase
Uniprot ID/ACC: K4HQE7 (K4HQE7_9BACT) Organism: uncultured bacterium
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Cephalotin
Canonical SMILES:   CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(O)=O
Standard InChI:   InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
HET Code:   CEP PubChem:   6024
DrugBank:   DB00456 ChEMBL:   CHEMBL617
Molecular Formula:   C16H16N2O6S2 Mol. Weight:   396.04498 logP:   0.5923
HBD:   2 HBA:   7
#Rotatable Bonds:   6 TPSA:   113.01
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 100 A 16.83 - Beta-Lactam
Binding Affinity
Database Name Value
PDBBind Ki : 140000 nM