PDB Entry (6c71) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6c71 | Resolution: 2.65 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 29812904 | DOI: 10.1021/acs.biochem.8b00384 | |
Protein |
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Protein Name: Amine oxidase | |
Protein Class: OXIDOREDUCTASE | |
Uniprot ID/ACC: F8G0P2 (F8G0P2_PSEP6) | Organism: Pseudomonas putida |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 306.88 | Depth: 33.0515 |
Hydrophobicity: 0.696154 | Drug Score: 0.00546126 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE | ||
HET ID: NCT | PubChem: 89594 | |
DrugBank: DB00184 | ChEMBL: CHEMBL3 | |
Canonical SMILES: CN1CCC[C@H]1c1cccnc1 | ||
Standard InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 | ||
Molecular Formula: C10H14N2 | Mol. Weight: 162.23157 | Heavy Atoms: 12 |
Charge: 0 | Is Chiral: True | logP: 1.7862 |
HBD: 0 | HBA: 2 | TPSA: 16.13 |
#Bonds: 14 | #Rotatable Bonds: 1 | Shape Complexity: 0.5 |
Stereocomplexity: 0.1 | Ligand Type: Small Molecule |
Binding Affinity |
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