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:	Thymidylate synthase
ID:	TYSY_ECOLI
AC:	P0A884
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
B	3 %

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Ligand binding site composition:

B-Factor:	23.107
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.036	938.250

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

HET Code:	F89
Formula:	C27H22N4O6
Molecular weight:	498.487 g/mol
DrugBank ID:	-
Buried Surface Area:	59.7 %
Polar Surface area:	154.06 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

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Mass center Coordinates

X	Y	Z
15.0921	13.4004	34.1598

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