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-methyl-2-oxobutanoate dehydrogenase [lipoamide]] kinase, mitochondrial
ID:	BCKD_RAT
AC:	Q00972
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	2.7.11.4

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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:	49.405
Number of residues:	40
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	MG K

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Cavity properties

Ligandability	Volume (Å3)
0.902	904.500

% Hydrophobic	% Polar
45.15	54.85
According to VolSite

HET Code:	AGS
Formula:	C10H14N5O12P3S
Molecular weight:	521.231 g/mol
DrugBank ID:	DB02930
Buried Surface Area:	67.8 %
Polar Surface area:	329.24 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

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Mass center Coordinates

X	Y	Z
96.6819	119.817	32.104

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