PDB Entry (2wk0) |
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PDB ID: 2wk0 | Resolution: 1.65 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19919161 | DOI: 10.1021/JA9051526 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: P00808 (BLAC_BACLI) | Organism: Bacillus licheniformis |
Gene Symbol: penP | Gene ID: 56670005 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 6-beta-Iodopenicillanate | ||
Canonical SMILES: CC1(C)S[C@@H]2[C@H](I)C(=O)N2[C@H]1C(O)=O | ||
Standard InChI: InChI=1S/C8H10INO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 | ||
HET Code: BIY | PubChem: 121940 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C8H10INO3S | Mol. Weight: 326.94263 | logP: 0.9369 |
HBD: 1 | HBA: 3 | |
#Rotatable Bonds: 1 | TPSA: 57.61 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 70 | A | 11.3 | - | Beta-Lactam |
Binding Affinity |
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