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:	4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase, chloroplastic
ID:	HGGL_SECCE
AC:	Q9FYS3
Organism:	Secale cereale
Reign:	Eukaryota
TaxID:	4550
EC Number:	3.2.1.182

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Chains:

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

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Ligand binding site composition:

B-Factor:	17.437
Number of residues:	26
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.837	799.875

% Hydrophobic	% Polar
48.95	51.05
According to VolSite

HET Code:	HBO
Formula:	C9H9NO5
Molecular weight:	211.171 g/mol
DrugBank ID:	DB02185
Buried Surface Area:	54.41 %
Polar Surface area:	79.23 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

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Mass center Coordinates

X	Y	Z
-55.0327	-1.64953	-2.51747

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