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:	Thiamine-monophosphate kinase
ID:	THIL_AQUAE
AC:	O67883
Organism:	Aquifex aeolicus
Reign:	Bacteria
TaxID:	224324
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	15 %
B	85 %

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Ligand binding site composition:

B-Factor:	48.496
Number of residues:	33
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	4
Water Molecules:	0
Cofactors:	ACP
Metals:	MG MG MG

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Cavity properties

Ligandability	Volume (Å3)
0.418	502.875

% Hydrophobic	% Polar
46.31	53.69
According to VolSite

HET Code:	TPS
Formula:	C12H16N4O4PS
Molecular weight:	343.319 g/mol
DrugBank ID:	DB03416
Buried Surface Area:	65.5 %
Polar Surface area:	166.15 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
37.3457	63.5615	130.777

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