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:	Threonine--tRNA ligase
ID:	SYT_METJA
AC:	Q58597
Organism:	Methanocaldococcus jannaschii
Reign:	Archaea
TaxID:	243232
EC Number:	6.1.1.3

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Chains:

Chain Name:	Percentage of Residues within binding site
C	83 %
D	17 %

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Ligand binding site composition:

B-Factor:	24.087
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.961	435.375

% Hydrophobic	% Polar
56.59	43.41
According to VolSite

HET Code:	A3T
Formula:	C14H22N7O5
Molecular weight:	368.368 g/mol
DrugBank ID:	-
Buried Surface Area:	65.02 %
Polar Surface area:	196.27 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	5

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Mass center Coordinates

X	Y	Z
15.7874	6.92912	-4.82596

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