PDB Entry (1r9l) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 1r9l | Resolution: 1.59 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 14612446 | DOI: 10.1074/jbc.M309771200 | |
Protein |
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Protein Name: Glycine betaine/proline betaine-binding periplasmic protein | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: P0AFM2 (PROX_ECOLI) | Organism: Escherichia coli |
Gene Symbol: - | Gene ID: 52077917 |
Pocket Descriptors | |
Volume: 295.488 | Depth: 13.937 |
Hydrophobicity: 0.814815 | Drug Score: 0.611348 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: TRIMETHYL GLYCINE | ||
HET ID: BET | PubChem: 248 | |
DrugBank: DB04455 | ChEMBL: CHEMBL95889 | |
Canonical SMILES: OC(=O)C[N+](C)(C)C | ||
Standard InChI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1 | ||
Molecular Formula: C5H12NO2+ | Mol. Weight: 118.15428 | Heavy Atoms: 8 |
Charge: 1 | Is Chiral: False | logP: -0.2228 |
HBD: 1 | HBA: 2 | TPSA: 37.3 |
#Bonds: 7 | #Rotatable Bonds: 2 | Shape Complexity: 0.8 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
PDBBind | Kd : 4000 nM |