PDB Entry (4lz3) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4lz3 | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24517311 | DOI: 10.1021/bi401643u | |
Protein |
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Protein Name: Epi-isozizaene synthase | |
Protein Class: LYASE | |
Uniprot ID/ACC: Q9K499 (CYC1_STRCO) | Organism: Streptomyces coelicolor |
Gene Symbol: - | Gene ID: 1100663 |
Pocket Descriptors | |
Volume: 912.384 | Depth: 18.7019 |
Hydrophobicity: 0.687783 | Drug Score: 0.663915 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: N-benzyl-N,N-diethylethanaminium | ||
HET ID: BTM | PubChem: 17208 | |
DrugBank: - | ChEMBL: CHEMBL1231492 | |
Canonical SMILES: CC[N+](Cc1ccccc1)(CC)CC | ||
Standard InChI: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 | ||
Molecular Formula: C13H22N+ | Mol. Weight: 192.32048 | Heavy Atoms: 14 |
Charge: 1 | Is Chiral: False | logP: 3.0631 |
HBD: 0 | HBA: 0 | TPSA: 0.0 |
#Bonds: 14 | #Rotatable Bonds: 5 | Shape Complexity: 0.53846157 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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