PDB Entry (1s6r)
PDB ID: 1s6r Resolution: 2.24 Å Exp. Method: X-RAY DIFFRACTION
PMID: 14521155 DOI: 10.1007/s00018-003-3189-2
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q93CA2 (Q93CA2_ENTCL) Organism: Enterobacter cloacae
Gene Symbol: ampC Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   4-IODO-ACETAMIDO PHENYLBORONIC ACID
Canonical SMILES:   OB(O)c1cccc(c1)NC(=O)CI
Standard InChI:   InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
HET Code:   IAP PubChem:   4634714
DrugBank:   DB02122 ChEMBL:   CHEMBL1233519
Molecular Formula:   C8H9BINO3 Mol. Weight:   304.97202 logP:   -0.2601
HBD:   3 HBA:   3
#Rotatable Bonds:   3 TPSA:   69.56
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 64 A 17.86 - Halomethyl Carbonyl
Binding Affinity
-