sc-PDB

List of CHEMBLId :

This value allows a number of roughly comparable measures of half-maximal response concentration/potency/affinity to be compared on a negative logarithmic scale (e.g., an IC50 measurement of 1nM would have a pChEMBL value of 9).

Uniprot Annotation

Name:	Squalene--hopene cyclase
ID:	SQHC_ALIAD
AC:	P33247
Organism:	Alicyclobacillus acidocaldarius subsp. acidocaldarius
Reign:	Bacteria
TaxID:	521098
EC Number:	4.2.1.129

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Chains:

Chain Name:	Percentage of Residues within binding site
C	100 %

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Ligand binding site composition:

B-Factor:	27.614
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.478	776.250

% Hydrophobic	% Polar
69.13	30.87
According to VolSite

HET Code:	R01
Formula:	C24H23BrNO
Molecular weight:	421.350 g/mol
DrugBank ID:	DB03234
Buried Surface Area:	62.94 %
Polar Surface area:	21.51 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

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Mass center Coordinates

X	Y	Z
102.744	28.4269	66.5404

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