Atomistry » Iodine » PDB 3kxn-3otd » 3orn
Atomistry »
  Iodine »
    PDB 3kxn-3otd »
      3orn »

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: Fri Aug 8 14:54:38 2025

Last articles

Mg in 4W5O
Mg in 4W5J
Mg in 4W5N
Mg in 4V2I
Mg in 4V3R
Mg in 4V26
Mg in 4V2G
Mg in 4V1T
Mg in 4V25
Mg in 4V1V
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy