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
B	100 %

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Ligand binding site composition:

B-Factor:	37.485
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

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Cavity properties

Ligandability	Volume (Å3)
1.005	816.750

% Hydrophobic	% Polar
43.80	56.20
According to VolSite

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	68.81 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
-52.8709	5.01385	26.7128

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