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:	21.130
Number of residues:	26
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.320	354.375

% Hydrophobic	% Polar
71.43	28.57
According to VolSite

HET Code:	D1G
Formula:	C12H15N2O
Molecular weight:	203.260 g/mol
DrugBank ID:	DB07609
Buried Surface Area:	83.97 %
Polar Surface area:	30.47 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
54.9806	78.4547	59.7943

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