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	100 %

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Ligand binding site composition:

B-Factor:	34.737
Number of residues:	40
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.998	904.500

% Hydrophobic	% Polar
42.16	57.84
According to VolSite

HET Code:	TP3
Formula:	C17H17N2O9S
Molecular weight:	425.390 g/mol
DrugBank ID:	DB04503
Buried Surface Area:	48.36 %
Polar Surface area:	195.25 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	1
Rings:	2
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

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Mass center Coordinates

X	Y	Z
15.2367	14.0453	34.7083

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