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:	Glutamine-dependent NAD(+) synthetase
ID:	NADE_MYCTU
AC:	P9WJJ3
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	6.3.5.1

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Chains:

Chain Name:	Percentage of Residues within binding site
A	40 %
D	60 %

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Ligand binding site composition:

B-Factor:	40.187
Number of residues:	44
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.626	641.250

% Hydrophobic	% Polar
37.89	62.11
According to VolSite

HET Code:	NXX
Formula:	C21H24N6O15P2
Molecular weight:	662.394 g/mol
DrugBank ID:	-
Buried Surface Area:	55.15 %
Polar Surface area:	340.58 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	11

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Mass center Coordinates

X	Y	Z
-1.2707	-64.2528	69.8742

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