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:	Circadian clock protein kinase KaiC
ID:	KAIC_SYNE7
AC:	Q79PF4
Organism:	Synechococcus elongatus
Reign:	Bacteria
TaxID:	1140
EC Number:	2.7.11.1

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Chains:

Chain Name:	Percentage of Residues within binding site
C	64 %
D	36 %

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Ligand binding site composition:

B-Factor:	42.410
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	MG MG

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Cavity properties

Ligandability	Volume (Å3)
0.849	901.125

% Hydrophobic	% Polar
37.83	62.17
According to VolSite

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	75.22 %
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
99.8609	32.5622	31.7003

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