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:	Beta-ketothiolase
ID:	A0QUH3_MYCS2
AC:	A0QUH3
Organism:	Mycobacterium smegmatis 155)
Reign:	Bacteria
TaxID:	246196
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
K	95 %
L	5 %

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Ligand binding site composition:

B-Factor:	39.936
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.606	860.625

% Hydrophobic	% Polar
39.61	60.39
According to VolSite

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	43.48 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

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Mass center Coordinates

X	Y	Z
64.6857	-93.9762	42.8255

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