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:	Catechol O-methyltransferase
ID:	COMT_RAT
AC:	P22734
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	2.1.1.6

---

Chains:

Chain Name:	Percentage of Residues within binding site
A	74 %
B	26 %

---

Ligand binding site composition:

B-Factor:	11.264
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:
Metals:	MG

---

Cavity properties

Ligandability	Volume (Å3)
0.656	1775.250

% Hydrophobic	% Polar
52.28	47.72
According to VolSite

HET Code:	BIE
Formula:	C13H8NO5
Molecular weight:	258.206 g/mol
DrugBank ID:	DB07462
Buried Surface Area:	69.57 %
Polar Surface area:	106.18 Å2

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

---

Mass center Coordinates

X	Y	Z
6.10174	1.325	57.5671

• 2D View
• 3D View