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Magnesium in PDB 3vad: Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid

Enzymatic activity of Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid

All present enzymatic activity of Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid:
2.7.11.4;

Protein crystallography data

The structure of Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid, PDB code: 3vad was solved by K.Ahmed, W.J.Gui, S.C.Tso, J.L.Chuang, R.M.Wynn, D.T.Chuang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.50 / 2.60
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.079, 128.079, 74.035, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 27.6

Other elements in 3vad:

The structure of Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid also contains other interesting chemical elements:

Potassium (K) 1 atom
Chlorine (Cl) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid (pdb code 3vad). 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 Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid, PDB code: 3vad:

Magnesium binding site 1 out of 1 in 3vad

Go back to Magnesium Binding Sites List in 3vad
Magnesium binding site 1 out of 1 in the Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:59.9
occ:1.00
 O2A A:ADP401 2.0 67.2 1.0
O A:HOH502 2.1 56.5 1.0
O A:HOH501 2.2 49.1 1.0
O2B A:ADP401 2.2 67.0 1.0
OD1 A:ASN249 2.4 55.7 1.0
PB A:ADP401 3.1 76.8 1.0
PA A:ADP401 3.2 60.5 1.0
O3A A:ADP401 3.4 73.3 1.0
O3B A:ADP401 3.4 73.0 1.0
CG A:ASN249 3.4 51.9 1.0
OE1 A:GLU245 3.7 71.8 1.0
ND2 A:ASN249 3.8 57.0 1.0
CA A:GLY339 4.0 48.7 1.0
O5' A:ADP401 4.1 62.9 1.0
N A:GLY339 4.3 51.3 1.0
O1A A:ADP401 4.4 56.3 1.0
O1B A:ADP401 4.5 70.3 1.0
O A:GLU245 4.5 54.4 1.0
CB A:ASN249 4.8 49.8 1.0
C A:GLY339 4.9 51.2 1.0
N A:LEU340 4.9 45.8 1.0
CD A:GLU245 5.0 75.2 1.0
CA A:HIS334 5.0 0.8 1.0

Reference:

K.Ahmed, W.J.Gui, S.C.Tso, J.L.Chuang, R.M Wynn, D.T.Chuang. Crystal Structure of I170F Mutant Branched-Chain Alpha-Ketoacid Dehydrogenase Kinase in Complex with 3,6-Dichlorobenzo[B]Thiophene-2-Carboxylic Acid To Be Published.
Page generated: Thu Aug 15 12:51:31 2024

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