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:	3-dehydroquinate dehydratase
ID:	AROQ_MYCTU
AC:	P9WPX7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	4.2.1.10

---

Chains:

Chain Name:	Percentage of Residues within binding site
I	17 %
J	83 %

---

Ligand binding site composition:

B-Factor:	16.723
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

---

Cavity properties

Ligandability	Volume (Å3)
0.770	604.125

% Hydrophobic	% Polar
43.02	56.98
According to VolSite

HET Code:	N88
Formula:	C12H18NO6
Molecular weight:	272.274 g/mol
DrugBank ID:	-
Buried Surface Area:	65.13 %
Polar Surface area:	129.92 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

---

Mass center Coordinates

X	Y	Z
-18.7152	29.1522	52.4046

• 2D View
• 3D View