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Magnesium in PDB 3orn: Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp

Enzymatic activity of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp

All present enzymatic activity of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp:
2.7.12.2;

Protein crystallography data

The structure of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp, PDB code: 3orn 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) 39.45 / 2.80
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 136.670, 136.670, 60.906, 90.00, 90.00, 120.00
R / Rfree (%) 29.3 / 32.8

Other elements in 3orn:

The structure of Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Iodine (I) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp (pdb code 3orn). 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 CH4987655 and Mgamp-Pnp, PDB code: 3orn:

Magnesium binding site 1 out of 1 in 3orn

Go back to Magnesium Binding Sites List in 3orn
Magnesium binding site 1 out of 1 in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp


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 CH4987655 and Mgamp-Pnp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg2

b:45.5
occ:1.00
 O2A A:ANP1 1.9 53.0 1.0
O2B A:ANP1 1.9 57.9 1.0
OD2 A:ASP208 2.0 47.3 1.0
OD1 A:ASN195 2.2 44.3 1.0
CG A:ASP208 3.2 47.1 1.0
PA A:ANP1 3.3 51.3 1.0
PB A:ANP1 3.4 57.2 1.0
CG A:ASN195 3.4 43.3 1.0
O3G A:ANP1 3.7 71.9 1.0
O5' A:ANP1 3.8 50.3 1.0
O3A A:ANP1 3.9 57.1 1.0
NZ A:LYS97 3.9 48.5 1.0
CB A:ASP208 3.9 44.0 1.0
O A:SER194 4.0 43.3 1.0
ND2 A:ASN195 4.1 43.4 1.0
OD1 A:ASP208 4.1 49.2 1.0
O1B A:ANP1 4.1 55.8 1.0
O29 A:3OR400 4.2 72.0 1.0
OG A:SER194 4.2 48.6 1.0
O1A A:ANP1 4.4 51.7 1.0
CA A:ASN195 4.5 41.7 1.0
C A:SER194 4.5 42.8 1.0
CB A:ASN195 4.5 41.6 1.0
N3B A:ANP1 4.6 65.3 1.0
N A:ASN195 4.7 41.8 1.0
PG A:ANP1 4.8 70.9 1.0
CB A:SER194 4.9 44.2 1.0
SG A:CYS207 4.9 52.3 1.0
N28 A:3OR400 5.0 65.3 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 08:28:04 2024

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