PDB Entry (6uqy)

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Visualizer: MichelaNGLo

PDB ID: 6uqy Resolution: 1.57 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32371400 DOI: 10.1074/jbc.RA119.011809
Protein
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
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
-