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Magnesium in PDB 3os3: Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp

Enzymatic activity of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp

All present enzymatic activity of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp:
2.7.12.2;

Protein crystallography data

The structure of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp, PDB code: 3os3 was solved by C.M.Lukacs, C.Janson, V.Schuck, C.Belunis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.57 / 2.80
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 72.998, 72.998, 131.505, 90.00, 90.00, 120.00
R / Rfree (%) n/a / n/a

Other elements in 3os3:

The structure of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp (pdb code 3os3). 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 Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp, PDB code: 3os3:

Magnesium binding site 1 out of 1 in 3os3

Go back to Magnesium Binding Sites List in 3os3
Magnesium binding site 1 out of 1 in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4858061 and Mgatp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg401

b:40.3
occ:1.00
 OD1 A:ASN195 2.0 59.9 1.0
O2A A:ATP1 2.0 68.2 1.0
O2B A:ATP1 2.4 64.6 1.0
OD2 A:ASP208 2.5 57.2 1.0
PA A:ATP1 3.2 67.7 1.0
CG A:ASN195 3.2 60.6 1.0
CG A:ASP208 3.2 54.3 1.0
PB A:ATP1 3.5 66.3 1.0
O5' A:ATP1 3.6 68.3 1.0
O A:SER194 3.6 61.9 1.0
O3A A:ATP1 3.7 67.9 1.0
OD1 A:ASP208 3.8 52.4 1.0
NZ A:LYS97 4.0 45.6 1.0
ND2 A:ASN195 4.0 59.8 1.0
CB A:ASP208 4.0 53.4 1.0
CA A:ASN195 4.1 60.8 1.0
C A:SER194 4.2 63.0 1.0
CB A:ASN195 4.2 60.9 1.0
SG A:CYS207 4.3 59.0 1.0
O3G A:ATP1 4.3 71.0 1.0
O1B A:ATP1 4.4 70.5 1.0
N A:ASN195 4.4 61.0 1.0
OG A:SER194 4.4 67.6 1.0
O1A A:ATP1 4.5 66.5 1.0
O28 A:3OS400 4.7 60.7 1.0
O3B A:ATP1 4.7 68.7 1.0
C8 A:ATP1 4.9 70.0 1.0
C2' A:ATP1 4.9 67.0 1.0
C5' A:ATP1 5.0 67.2 1.0
CB A:SER194 5.0 64.2 1.0

Reference:

Y.Isshiki, Y.Kohchi, H.Iikura, Y.Matsubara, K.Asoh, T.Murata, M.Kohchi, E.Mizuguchi, S.Tsujii, K.Hattori, T.Miura, Y.Yoshimura, S.Aida, M.Miwa, R.Saitoh, N.Murao, H.Okabe, C.Belunis, C.Janson, C.Lukacs, V.Schuck, N.Shimma. Design and Synthesis of Novel Allosteric Mek Inhibitor CH4987655 As An Orally Available Anticancer Agent. Bioorg.Med.Chem.Lett. V. 21 1795 2011.
ISSN: ISSN 0960-894X
PubMed: 21316218
DOI: 10.1016/J.BMCL.2011.01.062
Page generated: Thu Aug 15 08:28:41 2024

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