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:	Oxygen-insensitive NAD(P)H nitroreductase
ID:	NFSB_ECOLI
AC:	P38489
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	50 %
B	50 %

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Ligand binding site composition:

B-Factor:	39.482
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FMN
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.181	543.375

% Hydrophobic	% Polar
39.13	60.87
According to VolSite

HET Code:	BEL
Formula:	C14H14Br2N4O7
Molecular weight:	510.092 g/mol
DrugBank ID:	DB04138
Buried Surface Area:	53.2 %
Polar Surface area:	158.11 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	11

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Mass center Coordinates

X	Y	Z
-9.09144	-13.6536	48.7618

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