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:	Selenide, water dikinase
ID:	SELD_AQUAE
AC:	O67139
Organism:	Aquifex aeolicus
Reign:	Bacteria
TaxID:	224324
EC Number:	2.7.9.3

---

Chains:

Chain Name:	Percentage of Residues within binding site
A	33 %
B	67 %

---

Ligand binding site composition:

B-Factor:	26.832
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

---

Cavity properties

Ligandability	Volume (Å3)
0.456	2045.250

% Hydrophobic	% Polar
43.07	56.93
According to VolSite

HET Code:	APC
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB02596
Buried Surface Area:	62.58 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

---

Mass center Coordinates

X	Y	Z
44.9204	-2.67397	100.518

• 2D View
• 3D View