PDB Entry (1r9q) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 1r9q | Resolution: 2.05 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: 809.344 | Depth: 24.1661 |
Hydrophobicity: 0.721239 | Drug Score: 0.551462 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 1,1-DIMETHYL-PROLINIUM | ||
HET ID: PBE | PubChem: 448301 | |
DrugBank: - | ChEMBL: CHEMBL1181353 | |
Canonical SMILES: OC(=O)[C@@H]1CCC[N+]1(C)C | ||
Standard InChI: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1 | ||
Molecular Formula: C7H14NO2+ | Mol. Weight: 144.19156 | Heavy Atoms: 10 |
Charge: 1 | Is Chiral: True | logP: 0.2686 |
HBD: 1 | HBA: 2 | TPSA: 37.3 |
#Bonds: 11 | #Rotatable Bonds: 1 | Shape Complexity: 0.85714287 |
Stereocomplexity: 0.14285715 | Ligand Type: Small Molecule |
Binding Affinity |
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