PDB Entry (1gsz)

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Visualizer: MichelaNGLo

PDB ID: 1gsz Resolution: 2.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 12031670 DOI: 10.1016/S1074-5521(02)00138-2
Protein
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
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
Database Name Value
PDBBind IC50 : 61 nM
BindingDB IC50 : 61 nM