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:	Thiamine-phosphate synthase
ID:	THIE_BACSU
AC:	P39594
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
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:	9.151
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	MG

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Cavity properties

Ligandability	Volume (Å3)
0.633	634.500

% Hydrophobic	% Polar
51.06	48.94
According to VolSite

HET Code:	IFP
Formula:	C6H6F3N3
Molecular weight:	177.127 g/mol
DrugBank ID:	DB02885
Buried Surface Area:	68.77 %
Polar Surface area:	51.92 Å2

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

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Mass center Coordinates

X	Y	Z
16.2598	41.8451	15.9275

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