PDB Entry (3vyp) |
||
| ||
PDB ID: 3vyp | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23588382 | DOI: 10.1038/cr.2013.53 | |
Protein |
|
Protein Name: L,D-transpeptidase 2 | |
Uniprot ID/ACC: I6Y9J2 (LDT2_MYCTU) | Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) |
Gene Symbol: ldtB | Gene ID: 888160 |
Protein Class: TRANSFERASE |
Ligand |
||
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: MXR | 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 |
Michael Addition | CYS 354 | A | 21.65 | 13.6 | Beta-Lactam |
Binding Affinity |
||
- |