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:	Cytochrome P450 2A6
ID:	CP2A6_HUMAN
AC:	P11509
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.13

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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:	18.375
Number of residues:	27
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.436	367.875

% Hydrophobic	% Polar
76.15	23.85
According to VolSite

HET Code:	D2G
Formula:	C11H13N2O
Molecular weight:	189.234 g/mol
DrugBank ID:	DB07617
Buried Surface Area:	84.3 %
Polar Surface area:	42.64 Å2

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

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Mass center Coordinates

X	Y	Z
55.0952	78.3359	59.9516

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