Magnesium in PDB 8f5j: Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors

Enzymatic activity of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors

All present enzymatic activity of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors:
2.7.11.4;

Protein crystallography data

The structure of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors, PDB code: 8f5j was solved by S.Liu, R.Roth Flach, E.Bollinger, K.Filipski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	114.55 / 2.55
*Space group*	P 6₄ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	132.27, 132.27, 121.7, 90, 90, 120
*R / R_free (%)*	23.1 / 27

Other elements in 8f5j:

The structure of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Potassium	(K)	1 atom
Chlorine	(Cl)	1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors (pdb code 8f5j). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors, PDB code: 8f5j:

Magnesium binding site 1 out of 1 in 8f5j

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Magnesium Binding Sites List in 8f5j

Magnesium binding site 1 out of 1 in the Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human Branched Chain Ketoacid Dehydrogenase Kinase in Complex with Inhibitors within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg402 b:89.0 occ:1.00	O1B	A:ADP401	2.3	100.4	1.0
	OD1	A:ASN249	2.4	70.4	1.0
	O1A	A:ADP401	2.6	98.9	1.0
	O	A:HOH512	3.1	77.7	1.0
	OE1	A:GLU245	3.1	75.8	1.0
	CG	A:ASN249	3.3	68.4	1.0
	PB	A:ADP401	3.6	100.2	1.0
	O	A:HIS334	3.6	105.9	1.0
	ND2	A:ASN249	3.6	70.3	1.0
	O3A	A:ADP401	3.6	99.7	1.0
	PA	A:ADP401	3.7	98.9	1.0
	CA	A:GLY339	4.0	72.7	1.0
	O	A:GLU245	4.0	61.5	1.0
	O2B	A:ADP401	4.3	100.3	1.0
	CD	A:GLU245	4.3	77.0	1.0
	N	A:GLY339	4.5	74.4	1.0
	C	A:HIS334	4.6	105.7	1.0
	O5'	A:ADP401	4.7	98.6	1.0
	C	A:GLU245	4.7	61.1	1.0
	CB	A:ASN249	4.7	63.9	1.0
	O3B	A:ADP401	4.7	100.3	1.0
	C	A:GLY339	4.7	70.4	1.0
	CB	A:GLU245	4.7	64.8	1.0
	CA	A:GLU245	4.8	61.9	1.0
	N	A:LEU340	4.8	68.8	1.0
	O2A	A:ADP401	4.8	98.7	1.0
	CE	A:LYS248	4.8	82.0	1.0
	N	A:ASN249	5.0	62.7	1.0

Reference:

R.Roth Flach, K.Filipski, E.Bollinger. Discovery of Branched-Chain Ketoacid Dehydrogenase Kinase (Bdk) Inhibitors Acting As Stabilizers or Destabilizers To Be Published.

Page generated: Fri Oct 4 02:10:42 2024

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