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:	Ectonucleoside triphosphate diphosphohydrolase I
ID:	Q5ZUA2_LEGPH
AC:	Q5ZUA2
Organism:	Legionella pneumophila subsp. pneumophila
Reign:	Bacteria
TaxID:	272624
EC Number:	/

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Chains:

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

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Ligand binding site composition:

B-Factor:	27.916
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.224	705.375

% Hydrophobic	% Polar
23.92	76.08
According to VolSite

HET Code:	AU1
Formula:	C10H13N6O9P2
Molecular weight:	423.193 g/mol
DrugBank ID:	-
Buried Surface Area:	43.99 %
Polar Surface area:	263.51 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
33.9223	31.267	30.2941

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