PDB Entry (6adu)

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Visualizer: MichelaNGLo

PDB ID: 6adu Resolution: 1.96 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: V5TER4 (V5TER4_9CYAN) Organism: Fischerella
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 1043.26 Depth: 29.0247
Hydrophobicity: 0.712166 Drug Score: 0.667068
Pocket Similarity: Calculate
Ligand
Ligand Name:   (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
HET ID:   9UL PubChem:   134110739, 12932187
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CN1CCC/C/1=C/1C=Nc2c1cccc2
Standard InChI:   InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11-
Molecular Formula:   C13H14N2 Mol. Weight:   198.26366 Heavy Atoms:   15
Charge:   0 Is Chiral:   False logP:   2.2127
HBD:   0 HBA:   2 TPSA:   15.6
#Bonds:   17 #Rotatable Bonds:   0 Shape Complexity:   0.30769232
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-