PDB Entry (5zfj)

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Visualizer: MichelaNGLo

PDB ID: 5zfj Resolution: 1.86 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30222239 DOI: 10.1002/anie.201808231
Protein
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
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
-