PDB Entry (3n7w)
PDB ID: 3n7w Resolution: 1.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P9WKD3 (BLAC_MYCTU) Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Gene Symbol: blaC Gene ID: 45426045
Protein Class: HYDROLASE
Ligand
Ligand Name:   Amoxicillin
Canonical SMILES:   CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O
Standard InChI:   InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
HET Code:   AXL PubChem:   33613
DrugBank:   DB01060 ChEMBL:   CHEMBL1082
Molecular Formula:   C16H19N3O5S Mol. Weight:   365.10455 logP:   0.0237
HBD:   4 HBA:   6
#Rotatable Bonds:   4 TPSA:   132.96
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 84 A 12.76 - Beta-Lactam
Binding Affinity
-