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:	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase
ID:	ISPE_AQUAE
AC:	O67060
Organism:	Aquifex aeolicus
Reign:	Bacteria
TaxID:	224324
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:	33.826
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	CDP
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.305	563.625

% Hydrophobic	% Polar
36.53	63.47
According to VolSite

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	54.27 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
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
97.526	5.85022	57.7873

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