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 TtgR
ID:	TTGR_PSEPT
AC:	Q9AIU0
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	1196325
EC Number:	/

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Chains:

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

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Ligand binding site composition:

B-Factor:	65.666
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.334	1198.125

% Hydrophobic	% Polar
52.96	47.04
According to VolSite

HET Code:	CLM
Formula:	C11H11Cl2N2O5
Molecular weight:	322.121 g/mol
DrugBank ID:	DB00446
Buried Surface Area:	54.71 %
Polar Surface area:	123.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
-1.42535	36.729	13.8487

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