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:	Phosphoenolpyruvate carboxykinase (ATP)
ID:	PCKA_THET8
AC:	Q5SLL5
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
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:	32.995
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.106	1363.500

% Hydrophobic	% Polar
43.32	56.68
According to VolSite

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	56.8 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

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Mass center Coordinates

X	Y	Z
59.8315	80.4238	61.6832

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