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Magnesium 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
Iodine (I) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium 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:

Magnesium binding site 1 out of 1 in 4ark

Go back to Magnesium Binding Sites List in 4ark
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg1384

b:46.8
occ:1.00
 O A:HOH2024 2.0 63.5 1.0
O2B A:ADP1383 2.1 66.5 1.0
O A:HOH2023 2.1 74.4 1.0
OD2 A:ASP208 2.2 65.2 1.0
O2A A:ADP1383 2.2 70.1 1.0
OD1 A:ASN195 2.2 60.7 1.0
CG A:ASP208 3.3 66.5 1.0
PB A:ADP1383 3.4 71.0 1.0
PA A:ADP1383 3.4 68.7 1.0
CG A:ASN195 3.4 58.9 1.0
O3A A:ADP1383 3.7 69.5 1.0
O A:SER194 3.8 68.5 1.0
O5' A:ADP1383 3.9 66.1 1.0
CB A:ASP208 4.0 61.5 1.0
ND2 A:ASN195 4.1 59.3 1.0
O1B A:ADP1383 4.1 71.4 1.0
OD1 A:ASP208 4.2 69.9 1.0
O A:HOH2022 4.3 64.8 1.0
OG A:SER194 4.4 73.8 1.0
O A:HOH2025 4.4 57.4 1.0
C A:SER194 4.5 65.1 1.0
CE A:LYS97 4.6 71.8 1.0
CB A:ASN195 4.6 55.8 1.0
O3B A:ADP1383 4.6 66.7 1.0
CA A:ASN195 4.6 56.4 1.0
O1A A:ADP1383 4.7 70.9 1.0
NZ A:LYS97 4.7 76.3 1.0
N A:ASN195 4.8 60.1 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: Thu Aug 15 14:40:49 2024

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