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

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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:	42.130
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

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Cavity properties

Ligandability	Volume (Å3)
0.333	344.250

% Hydrophobic	% Polar
57.84	42.16
According to VolSite

HET Code:	OZR
Formula:	C14H15N2O8
Molecular weight:	339.277 g/mol
DrugBank ID:	-
Buried Surface Area:	60.06 %
Polar Surface area:	167.9 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

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Mass center Coordinates

X	Y	Z
-22.5518	29.5597	8.83504

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