PDB Entry (3upp)
PDB ID: 3upp Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 22365933 DOI: 10.1016/j.jmb.2012.02.021
Protein
Protein Name: Penicillin-binding protein A
Uniprot ID/ACC: P9WKD1 (PBPA_MYCTU) Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Gene Symbol: pbpA Gene ID: 45423975
Protein Class: HYDROLASE
Ligand
Ligand Name:   cefotaxime
Canonical SMILES:   CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)c1csc(N)n1
Standard InChI:   InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1
HET Code:   CEF PubChem:   5742673
DrugBank:   DB00493 ChEMBL:   CHEMBL1730
Molecular Formula:   C16H17N5O7S2 Mol. Weight:   455.05695 logP:   -0.6225
HBD:   3 HBA:   11
#Rotatable Bonds:   7 TPSA:   173.51
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 222 A 15.73 - Beta-Lactam
Binding Affinity
-