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	98 %
B	2 %

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Ligand binding site composition:

B-Factor:	14.007
Number of residues:	49
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	1
Water Molecules:	7
Cofactors:
Metals:	NA

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Cavity properties

Ligandability	Volume (Å3)
0.996	914.625

% Hydrophobic	% Polar
39.85	60.15
According to VolSite

HET Code:	CB3
Formula:	C24H21N5O6
Molecular weight:	475.453 g/mol
DrugBank ID:	DB03541
Buried Surface Area:	64.03 %
Polar Surface area:	180.08 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	10

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Mass center Coordinates

X	Y	Z
111.245	14.2137	23.3091

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