PDB Entry (4ucv) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4ucv | Resolution: 2.6 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: 10.1016/J.TETLET.2014.12.067 | |
Protein |
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Protein Name: DNA ligase | |
Protein Class: LIGASE | |
Uniprot ID/ACC: P43813 (DNLJ_HAEIN) | Organism: Haemophilus influenzae |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 790.464 | Depth: 24.3836 |
Hydrophobicity: 0.701493 | Drug Score: 0.437717 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide | ||
HET ID: IWH | PubChem: 49835969 | |
DrugBank: - | ChEMBL: CHEMBL1233696 | |
Canonical SMILES: Cc1ccc(c(c1)C)Cn1cc(ccc1=O)C(=O)N | ||
Standard InChI: InChI=1S/C15H16N2O2/c1-10-3-4-12(11(2)7-10)8-17-9-13(15(16)19)5-6-14(17)18/h3-7,9H,8H2,1-2H3,(H2,16,19) | ||
Molecular Formula: C15H16N2O2 | Mol. Weight: 256.29974 | Heavy Atoms: 19 |
Charge: 0 | Is Chiral: False | logP: 2.3126 |
HBD: 1 | HBA: 4 | TPSA: 65.09 |
#Bonds: 20 | #Rotatable Bonds: 3 | Shape Complexity: 0.2 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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