PDB Entry (4mgr) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4mgr | Resolution: 2.55 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24127574 | DOI: 10.1073/pnas.1315887110 | |
Protein |
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Protein Name: HTH-type transcriptional regulatory protein GabR | |
Protein Class: TRANSCRIPTION REGULATOR | |
Uniprot ID/ACC: P94426 (GABR_BACSU) | Organism: Bacillus subtilis |
Gene Symbol: - | Gene ID: 938271 |
Pocket Descriptors | |
Volume: 372.032 | Depth: 32.4731 |
Hydrophobicity: 0.675991 | Drug Score: 0.0182316 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: IMIDAZOLE | ||
HET ID: IMD | PubChem: 21983501, 4434133, 444234 | |
DrugBank: - | ChEMBL: CHEMBL1233595 | |
Canonical SMILES: c1[nH]cc[nH+]1 | ||
Standard InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1 | ||
Molecular Formula: C3H5N2+ | Mol. Weight: 69.0852 | Heavy Atoms: 5 |
Charge: 1 | Is Chiral: False | logP: -0.1712 |
HBD: 2 | HBA: 0 | TPSA: 29.93 |
#Bonds: 7 | #Rotatable Bonds: 0 | Shape Complexity: 0.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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