PDB Entry (5zqb) |
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PDB ID: 5zqb | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30082290 | DOI: 10.1128/AAC.00796-18 | |
Protein |
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Protein Name: Lmo2812 protein | |
Uniprot ID/ACC: Q8Y3M3 (Q8Y3M3_LISMO) | Organism: Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e) |
Gene Symbol: lmo2812 | Gene ID: 986678 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: PENICILLIN G | ||
Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O | ||
Standard InChI: InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 | ||
HET Code: PNM | PubChem: 5904 | |
DrugBank: DB01053 | ChEMBL: CHEMBL29 | |
Molecular Formula: C16H18N2O4S | Mol. Weight: 334.09872 | logP: 0.8608 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 4 | TPSA: 86.71 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 58 | A | 15.64 | - | Beta-Lactam |
Binding Affinity |
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