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:	39.968
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.754	698.625

% Hydrophobic	% Polar
40.10	59.90
According to VolSite

HET Code:	V12
Formula:	C18H20N6O5
Molecular weight:	400.389 g/mol
DrugBank ID:	-
Buried Surface Area:	44.74 %
Polar Surface area:	166.16 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	5
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

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Mass center Coordinates

X	Y	Z
16.1204	-10.7805	20.1011

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