PDB Entry (6uqv) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6uqv | Resolution: 1.35 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: 788.8 | Depth: 29.5269 |
Hydrophobicity: 0.73 | Drug Score: 0.54108 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | ||
HET ID: MES | PubChem: 4478249, 78165 | |
DrugBank: DB03814 | ChEMBL: CHEMBL1234276 | |
Canonical SMILES: [O-]S(=O)(=O)CC[NH+]1CCOCC1 | ||
Standard InChI: InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) | ||
Molecular Formula: C6H13NO4S | Mol. Weight: 195.23672 | Heavy Atoms: 12 |
Charge: 0 | Is Chiral: False | logP: 0.0967 |
HBD: 1 | HBA: 4 | TPSA: 79.25 |
#Bonds: 13 | #Rotatable Bonds: 3 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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