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:	HTH-type transcriptional regulator QacR
ID:	QACR_STAAM
AC:	P0A0N3
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	158878
EC Number:	/

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Chains:

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

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Ligand binding site composition:

B-Factor:	59.233
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.407	931.500

% Hydrophobic	% Polar
54.71	45.29
According to VolSite

HET Code:	ET
Formula:	C21H20N3
Molecular weight:	314.404 g/mol
DrugBank ID:	-
Buried Surface Area:	57.43 %
Polar Surface area:	55.92 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

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Mass center Coordinates

X	Y	Z
36.9108	-9.81183	9.35904

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