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-hydroxydecanoyl-[acyl-carrier-protein] dehydratase
ID:	FABA_PSEAE
AC:	O33877
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	4.2.1.59

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Chains:

Chain Name:	Percentage of Residues within binding site
A	31 %
B	47 %
E	22 %

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Ligand binding site composition:

B-Factor:	60.292
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.989	799.875

% Hydrophobic	% Polar
53.16	46.84
According to VolSite

HET Code:	IBK
Formula:	C14H18N2O3S
Molecular weight:	294.369 g/mol
DrugBank ID:	-
Buried Surface Area:	68.71 %
Polar Surface area:	92.6 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

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Mass center Coordinates

X	Y	Z
-29.9259	53.2286	10.793

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