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:	3,4-dehydroadipyl-CoA semialdehyde dehydrogenase
ID:	Q13WK4_BURXL
AC:	Q13WK4
Organism:	Burkholderia xenovorans
Reign:	Bacteria
TaxID:	266265
EC Number:	/

---

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

---

Ligand binding site composition:

B-Factor:	17.290
Number of residues:	41
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

---

Cavity properties

Ligandability	Volume (Å3)
0.582	452.250

% Hydrophobic	% Polar
46.27	53.73
According to VolSite

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	36.92 %
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

---

Mass center Coordinates

X	Y	Z
-1.95358	-4.93581	22.8758

• 2D View
• 3D View