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:	Pentaerythritol tetranitrate reductase
ID:	P71278_ENTCL
AC:	P71278
Organism:	Enterobacter cloacae
Reign:	Bacteria
TaxID:	550
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	72 %
B	28 %

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Ligand binding site composition:

B-Factor:	29.931
Number of residues:	35
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	3
Water Molecules:	3
Cofactors:	FMN FMN NAD
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.093	1397.250

% Hydrophobic	% Polar
39.61	60.39
According to VolSite

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	48.96 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

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Mass center Coordinates

X	Y	Z
-10.0349	13.9188	-47.2049

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