PDB Entry (5zfj) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5zfj | Resolution: 1.86 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30222239 | DOI: 10.1002/anie.201808231 | |
Protein |
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Protein Name: 12-epi-hapalindole U synthase | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: A0A1P8VSI6 (A0A1P8VSI6_9CYAN) | Organism: Fischerella |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 1051.65 | Depth: 28.5531 |
Hydrophobicity: 0.706806 | Drug Score: 0.582839 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 4-(1~{H}-indol-3-yl)butan-2-one | ||
HET ID: 9BF | PubChem: 246918 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CC(=O)CCc1c[nH]c2c1cccc2 | ||
Standard InChI: InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3 | ||
Molecular Formula: C12H13NO | Mol. Weight: 187.23772 | Heavy Atoms: 14 |
Charge: 0 | Is Chiral: False | logP: 2.6895 |
HBD: 1 | HBA: 1 | TPSA: 32.86 |
#Bonds: 16 | #Rotatable Bonds: 3 | Shape Complexity: 0.25 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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