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:	Uncharacterized protein
ID:	Q5SHN1_THET8
AC:	Q5SHN1
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

---

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

---

Ligand binding site composition:

B-Factor:	9.781
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

---

Cavity properties

Ligandability	Volume (Å3)
0.306	448.875

% Hydrophobic	% Polar
45.86	54.14
According to VolSite

HET Code:	5CA
Formula:	C13H19N7O7S2
Molecular weight:	449.463 g/mol
DrugBank ID:	DB02684
Buried Surface Area:	50.58 %
Polar Surface area:	268.66 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

---

Mass center Coordinates

X	Y	Z
19.8425	41.4612	35.2841

• 2D View
• 3D View