PDB Entry (6kgs) |
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PDB ID: 6kgs | 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: meropenem | ||
Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O | ||
Standard InChI: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 | ||
HET Code: MER | PubChem: 441130 | |
DrugBank: DB00760 | ChEMBL: CHEMBL127 | |
Molecular Formula: C17H25N3O5S | Mol. Weight: 383.1515 | logP: -0.308 |
HBD: 3 | HBA: 6 | |
#Rotatable Bonds: 5 | TPSA: 110.18 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 386 | A | 17.2 | - | Beta-Lactam |
Binding Affinity |
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