PDB Entry (5dwz) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5dwz | Resolution: 2.04 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26811339 | DOI: 10.1074/jbc.M115.708453 | |
Protein |
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Protein Name: 2-heptyl-4(1H)-quinolone synthase subunit PqsC | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: Q9I4X2 (PQSB_PSEAE) | Organism: Pseudomonas aeruginosa |
Gene Symbol: - | Gene ID: 45711875 |
Pocket Descriptors | |
Volume: 758.464 | Depth: 50.0983 |
Hydrophobicity: 0.707753 | Drug Score: 0.920745 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 3[N-MORPHOLINO]PROPANE SULFONIC ACID | ||
HET ID: MPO | PubChem: 2723950, 70807 | |
DrugBank: DB03434 | ChEMBL: CHEMBL1234443 | |
Canonical SMILES: OS(=O)(=O)CCCN1CCOCC1 | ||
Standard InChI: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) | ||
Molecular Formula: C7H15NO4S | Mol. Weight: 209.2633 | Heavy Atoms: 13 |
Charge: 0 | Is Chiral: False | logP: 0.6152 |
HBD: 1 | HBA: 5 | TPSA: 75.22 |
#Bonds: 13 | #Rotatable Bonds: 4 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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