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Iodine in PDB 4ark: Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp:
2.7.12.2;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp, PDB code: 4ark was solved by I.V.Hartung, M.Hitchcock, F.Puehler, R.Neuhaus, A.Scholz, S.Hammer, K.Petersen, G.Siemeister, D.Brittain, R.C.Hillig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.80 / 2.60
Space group P 62
Cell size a, b, c (Å), α, β, γ (°) 82.411, 82.411, 130.238, 90.00, 90.00, 120.00
R / Rfree (%) 17.205 / 21.135

Other elements in 4ark:

The structure of Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Magnesium (Mg) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp (pdb code 4ark). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp, PDB code: 4ark:

Iodine binding site 1 out of 1 in 4ark

Go back to Iodine Binding Sites List in 4ark
Iodine binding site 1 out of 1 in the Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the Catalytic Domain of Human Map Kinase Kinase 1 (MEK1) in Complex with A Small Molecule Inhibitor and Adp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1385

b:74.2
occ:1.00
I23 A:M3K1385 0.0 74.2 1.0
C04 A:M3K1385 2.0 75.5 1.0
C03 A:M3K1385 3.0 73.7 1.0
C05 A:M3K1385 3.0 75.7 1.0
O A:VAL127 3.4 66.8 1.0
CB A:VAL127 3.9 61.6 1.0
CB A:CYS207 4.0 73.6 1.0
C A:VAL127 4.1 66.7 1.0
CE A:MET143 4.1 77.9 1.0
CZ A:PHE209 4.1 62.3 1.0
CE1 A:PHE209 4.1 59.7 1.0
O A:GLY128 4.1 68.9 1.0
CG1 A:VAL127 4.2 58.3 1.0
C02 A:M3K1385 4.3 72.7 1.0
C06 A:M3K1385 4.3 74.7 1.0
CA A:VAL127 4.4 64.5 1.0
CG A:MET143 4.4 68.5 1.0
C A:GLY128 4.6 67.4 1.0
CA A:CYS207 4.6 66.2 1.0
CD2 A:LEU118 4.7 76.5 1.0
N A:VAL127 4.8 65.1 1.0
C01 A:M3K1385 4.8 73.0 1.0
CD1 A:LEU118 4.8 73.4 1.0
CB A:PHE129 4.9 67.8 1.0
N A:GLY128 4.9 68.8 1.0
CG2 A:ILE126 4.9 65.9 1.0
CB A:MET143 5.0 66.2 1.0
O A:LEU206 5.0 66.7 1.0

Reference:

I.V.Hartung, M.Hitchcock, F.Puehler, R.Neuhaus, A.Scholz, S.Hammer, K.Petersen, G.Siemeister, D.Brittain, R.C.Hillig. Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories Bioorg.Med.Chem.Lett. V. 23 2384 2013.
ISSN: ISSN 0960-894X
PubMed: 23474388
DOI: 10.1016/J.BMCL.2013.02.028
Page generated: Sun Aug 11 17:23:03 2024

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