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_LACCA
AC:	P00469
Organism:	Lactobacillus casei
Reign:	Bacteria
TaxID:	1582
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:	24.551
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.720	1765.125

% Hydrophobic	% Polar
40.73	59.27
According to VolSite

HET Code:	THF
Formula:	C20H21N7O7
Molecular weight:	471.423 g/mol
DrugBank ID:	DB02800
Buried Surface Area:	38.94 %
Polar Surface area:	224.7 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	5
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	10

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Mass center Coordinates

X	Y	Z
19.6129	49.7678	-48.0388

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