PDB Entry (6uqy) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6uqy | Resolution: 1.57 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32371400 | DOI: 10.1074/jbc.RA119.011809 | |
Protein |
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Protein Name: ChoE | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: Q9HUP2 (Q9HUP2_PSEAE) | Organism: Pseudomonas aeruginosa |
Gene Symbol: - | Gene ID: 878045 |
Pocket Descriptors | |
Volume: 630.016 | Depth: 29.6865 |
Hydrophobicity: 0.709924 | Drug Score: 0.127731 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: ACETYLTHIOCHOLINE | ||
HET ID: AT3 | PubChem: 20544 | |
DrugBank: - | ChEMBL: CHEMBL1231076 | |
Canonical SMILES: CC(=O)SCC[N+](C)(C)C | ||
Standard InChI: InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 | ||
Molecular Formula: C7H16NOS+ | Mol. Weight: 162.27304 | Heavy Atoms: 10 |
Charge: 1 | Is Chiral: False | logP: 0.9723 |
HBD: 0 | HBA: 2 | TPSA: 42.37 |
#Bonds: 9 | #Rotatable Bonds: 4 | Shape Complexity: 0.85714287 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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