PDB Entry (3loc)

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PDB ID: 3loc Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: DOI:
Protein
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
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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