PDB Entry (1gsz) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 1gsz | Resolution: 2.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 12031670 | DOI: 10.1016/S1074-5521(02)00138-2 | |
Protein |
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Protein Name: Squalene--hopene cyclase | |
Protein Class: ISOMERASE | |
Uniprot ID/ACC: P33247 (SQHC_ALIAD) | Organism: Alicyclobacillus acidocaldarius |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 488.32 | Depth: 37.4628 |
Hydrophobicity: 0.738928 | Drug Score: 0.0351971 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE | ||
HET ID: R71 | PubChem: 1949 | |
DrugBank: DB02016 | ChEMBL: CHEMBL304858 | |
Canonical SMILES: C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C | ||
Standard InChI: InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 | ||
Molecular Formula: C23H27BrFNO2 | Mol. Weight: 448.36838 | Heavy Atoms: 28 |
Charge: 0 | Is Chiral: False | logP: 5.8762 |
HBD: 0 | HBA: 3 | TPSA: 29.54 |
#Bonds: 29 | #Rotatable Bonds: 12 | Shape Complexity: 0.3478261 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 61 nM |
BindingDB | IC50 : 61 nM |