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:	4-chlorobenzoyl CoA ligase
ID:	Q8GN86_9BURK
AC:	Q8GN86
Organism:	Alcaligenes sp. AL3007
Reign:	Bacteria
TaxID:	206162
EC Number:	/

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Chains:

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

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Ligand binding site composition:

B-Factor:	50.401
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.364	293.625

% Hydrophobic	% Polar
72.41	27.59
According to VolSite

HET Code:	34Z
Formula:	C7H3Cl2O2
Molecular weight:	190.004 g/mol
DrugBank ID:	-
Buried Surface Area:	64.9 %
Polar Surface area:	40.12 Å2

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

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Mass center Coordinates

X	Y	Z
10.211	-47.7586	-2.84391

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