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Iodine 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
Magnesium (Mg) 1 atom

Iodine Binding Sites:

The binding sites of Iodine 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 Iodine atom.
In total only one binding site of Iodine was determined in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp, PDB code: 3orn:

Iodine binding site 1 out of 1 in 3orn

Go back to Iodine Binding Sites List in 3orn
Iodine 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 Iodine with other atoms in the I 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:I400

b:57.8
occ:1.00
 I16 A:3OR400 0.0 57.8 1.0
C15 A:3OR400 2.1 54.6 1.0
C14 A:3OR400 3.0 52.7 1.0
C17 A:3OR400 3.0 53.3 1.0
O A:VAL127 3.6 39.4 1.0
CE1 A:PHE209 4.0 36.4 1.0
CB A:VAL127 4.0 37.9 1.0
CZ A:PHE209 4.2 35.1 1.0
C A:VAL127 4.2 37.8 1.0
C13 A:3OR400 4.3 54.1 1.0
CD2 A:LEU118 4.3 37.0 1.0
C18 A:3OR400 4.4 53.0 1.0
CB A:CYS207 4.4 45.8 1.0
CD1 A:LEU118 4.5 37.3 1.0
CA A:VAL127 4.6 38.1 1.0
CG1 A:VAL127 4.6 39.2 1.0
CA A:CYS207 4.6 46.6 1.0
CG A:MET143 4.6 44.7 1.0
O A:GLY128 4.6 40.1 1.0
CG2 A:ILE126 4.8 39.8 1.0
N A:VAL127 4.8 38.3 1.0
CB A:PHE129 4.8 42.6 1.0
C A:GLY128 4.8 39.9 1.0
SD A:MET143 4.9 49.9 1.0
C3 A:3OR400 4.9 53.6 1.0
N A:ASP208 4.9 44.2 1.0
O A:LEU206 5.0 44.1 1.0
CG A:LEU118 5.0 37.5 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: Sun Aug 11 15:59:33 2024

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