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-substituted benzoates-glutamate ligase GH3.12
ID:	GH312_ARATH
AC:	Q9LYU4
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	6.3.2

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Chains:

Chain Name:	Percentage of Residues within binding site
A	4 %
B	96 %

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Ligand binding site composition:

B-Factor:	99.999
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.611	867.375

% Hydrophobic	% Polar
47.86	52.14
According to VolSite

HET Code:	APC
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB02596
Buried Surface Area:	32.14 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

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Mass center Coordinates

X	Y	Z
15.939	-31.4117	-43.5781

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