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:	Glutathione amide reductase
ID:	GASHR_MARGR
AC:	D0VWY5
Organism:	Marichromatium gracile
Reign:	Bacteria
TaxID:	1048
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	95 %
B	5 %

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Ligand binding site composition:

B-Factor:	35.455
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FAD
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.693	897.750

% Hydrophobic	% Polar
42.11	57.89
According to VolSite

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	63.7 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

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Mass center Coordinates

X	Y	Z
18.6302	38.6215	115.449

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