PDB Entry (6kgt) |
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PDB ID: 6kgt | Resolution: 2.31 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32086254 | DOI: 10.1124/mol.119.118042 | |
Protein |
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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 |
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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 |
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