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:	Aldehyde dehydrogenase
ID:	G7VCG0_9CREN
AC:	G7VCG0
Organism:	Pyrobaculum ferrireducens
Reign:	Archaea
TaxID:	1104324
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
D	100 %

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Ligand binding site composition:

B-Factor:	21.031
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.874	978.750

% Hydrophobic	% Polar
43.10	56.90
According to VolSite

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	71.66 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

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Mass center Coordinates

X	Y	Z
41.9948	54.8221	74.2173

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