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:	Nitroreductase NfnB
ID:	NFNB_MYCS2
AC:	A0R6D0
Organism:	Mycobacterium smegmatis 155)
Reign:	Bacteria
TaxID:	246196
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
A	94 %
B	6 %

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Ligand binding site composition:

B-Factor:	29.819
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	FMN
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.129	452.250

% Hydrophobic	% Polar
29.10	70.90
According to VolSite

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	48.79 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

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Mass center Coordinates

X	Y	Z
-15.2629	-71.3847	-19.2222

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