PDB Entry (6kgt)
PDB ID: 6kgt Resolution: 2.31 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32086254 DOI: 10.1124/mol.119.118042
Protein
Protein Name: Penicillin-binding protein PbpB
Uniprot ID/ACC: L0T911 (PBPB_MYCTU) Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Gene Symbol: pbpB Gene ID: 887949
Protein Class: TRANSFERASE
Ligand
Ligand Name:   Faropenem
Canonical SMILES:   C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1
HET Code:   SFR PubChem:   65894
DrugBank:   DB12190 ChEMBL:   CHEMBL556262
Molecular Formula:   C12H15NO5S Mol. Weight:   285.0671 logP:   0.3737
HBD:   2 HBA:   5
#Rotatable Bonds:   3 TPSA:   87.07
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 386 A 17.53 - Beta-Lactam
Binding Affinity
-