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:	Putative carboxypeptidase yocD
ID:	Q81JT5_BACAN
AC:	Q81JT5
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	1392
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	7 %
B	93 %

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Ligand binding site composition:

B-Factor:	23.835
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.090	1107.000

% Hydrophobic	% Polar
41.46	58.54
According to VolSite

HET Code:	A5A
Formula:	C13H19N7O7S
Molecular weight:	417.398 g/mol
DrugBank ID:	DB03376
Buried Surface Area:	54.4 %
Polar Surface area:	229.86 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
-5.78996	-1.87371	-8.82768

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