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:	/

---

Chains:

Chain Name:	Percentage of Residues within binding site
A	52 %
B	48 %

---

Ligand binding site composition:

B-Factor:	32.701
Number of residues:	22
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FMN
Metals:

---

Cavity properties

Ligandability	Volume (Å3)
0.626	553.500

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

HET Code:	SN2
Formula:	C11H12Cl2N4O5
Molecular weight:	351.143 g/mol
DrugBank ID:	DB03228
Buried Surface Area:	54.45 %
Polar Surface area:	137.96 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	8

---

Mass center Coordinates

X	Y	Z
-9.70414	-14.5108	50.0306

• 2D View
• 3D View