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:	Ribosyldihydronicotinamide dehydrogenase [quinone]
ID:	NQO2_HUMAN
AC:	P16083
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	53 %
B	47 %

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Ligand binding site composition:

B-Factor:	23.084
Number of residues:	32
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	FAD
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.954	573.750

% Hydrophobic	% Polar
52.94	47.06
According to VolSite

HET Code:	DM2
Formula:	C27H28NO11
Molecular weight:	542.511 g/mol
DrugBank ID:	DB00997
Buried Surface Area:	50.2 %
Polar Surface area:	213.34 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	5

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Mass center Coordinates

X	Y	Z
48.8431	5.45105	13.9388

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