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:	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
ID:	PDK4_HUMAN
AC:	Q16654
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.2

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Chains:

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

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Ligand binding site composition:

B-Factor:	44.785
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.834	425.250

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

HET Code:	P4A
Formula:	C17H16N2O3
Molecular weight:	296.321 g/mol
DrugBank ID:	DB08356
Buried Surface Area:	50.34 %
Polar Surface area:	78.37 Å2

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

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Mass center Coordinates

X	Y	Z
-26.1061	11.1005	13.392

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