PDB Entry (3loc) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3loc | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: | DOI: | |
Protein |
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Protein Name: HTH-type transcriptional regulator RutR | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: P0ACU2 (RUTR_ECOLI) | Organism: Escherichia coli |
Gene Symbol: rutR | Gene ID: 945075 |
Pocket Descriptors | |
Volume: 68.224 | Depth: 10.1339 |
Hydrophobicity: 0.770492 | Drug Score: 0.0821192 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: URACIL | ||
HET ID: URA | PubChem: 1174, 5274267 | |
DrugBank: DB03419 | ChEMBL: CHEMBL566 | |
Canonical SMILES: O=c1cc[nH]c(=O)[nH]1 | ||
Standard InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) | ||
Molecular Formula: C4H4N2O2 | Mol. Weight: 112.08676 | Heavy Atoms: 8 |
Charge: 0 | Is Chiral: False | logP: -0.9368 |
HBD: 2 | HBA: 2 | TPSA: 65.72 |
#Bonds: 10 | #Rotatable Bonds: 0 | Shape Complexity: 0.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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