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:	Exotoxin A
ID:	TOXA_PSEAE
AC:	P11439
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	2.4.2.36

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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:	18.399
Number of residues:	17
Including
Standard Amino Acids:	17
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.735	499.500

% Hydrophobic	% Polar
49.32	50.68
According to VolSite

HET Code:	P34
Formula:	C17H18N3O2
Molecular weight:	296.344 g/mol
DrugBank ID:	DB08348
Buried Surface Area:	50.94 %
Polar Surface area:	62.64 Å2

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

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Mass center Coordinates

X	Y	Z
27.93	11.085	65.0146

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