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:	Alcohol dehydrogenase class-3
ID:	ADHX_ARATH
AC:	Q96533
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	98 %
B	2 %

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Ligand binding site composition:

B-Factor:	34.156
Number of residues:	44
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

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Cavity properties

Ligandability	Volume (Å3)
0.471	2048.625

% Hydrophobic	% Polar
47.78	52.22
According to VolSite

HET Code:	NAI
Formula:	C21H27N7O14P2
Molecular weight:	663.425 g/mol
DrugBank ID:	DB00157
Buried Surface Area:	58.41 %
Polar Surface area:	342.9 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

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Mass center Coordinates

X	Y	Z
65.1295	19.0107	43.1592

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