PDB Entry (6iau) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6iau | Resolution: 1.97 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: 10.1038/s41929-019-0249-z | |
Protein |
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Protein Name: amine dehydrogenases | |
Protein Class: OXIDOREDUCTASE | |
Uniprot ID/ACC: S9Q235 (S9Q235_9DELT) | Organism: Cystobacter fuscus |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 548.672 | Depth: 30.2315 |
Hydrophobicity: 0.710145 | Drug Score: 0.224808 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: CYCLOHEXYLAMMONIUM ION | ||
HET ID: HAI | PubChem: 1549093, 70192317 | |
DrugBank: DB02995 | ChEMBL: CHEMBL1233227 | |
Canonical SMILES: [NH3+]C1CCCCC1 | ||
Standard InChI: InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 | ||
Molecular Formula: C6H14N+ | Mol. Weight: 100.18206 | Heavy Atoms: 7 |
Charge: 1 | Is Chiral: False | logP: 0.561 |
HBD: 1 | HBA: 0 | TPSA: 27.64 |
#Bonds: 10 | #Rotatable Bonds: 0 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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