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Fluorine 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:

Magnesium (Mg) 1 atom
Iodine (I) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in Complex with CH4987655 and Mgamp-Pnp, PDB code: 3orn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3orn

Go back to Fluorine Binding Sites List in 3orn
Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F400

b:59.8
occ:1.00
 F10 A:3OR400 0.0 59.8 1.0
C9 A:3OR400 1.3 57.6 1.0
C11 A:3OR400 2.4 56.5 1.0
C6 A:3OR400 2.4 58.6 1.0
F12 A:3OR400 2.7 55.0 1.0
C7 A:3OR400 2.9 60.8 1.0
N A:SER212 3.4 49.3 1.0
O A:PHE209 3.4 41.6 1.0
N A:VAL211 3.4 44.2 1.0
O A:SER212 3.6 50.7 1.0
CA A:GLY210 3.6 44.8 1.0
O25 A:3OR400 3.7 65.1 1.0
C5 A:3OR400 3.7 58.6 1.0
C1 A:3OR400 3.7 56.3 1.0
N8 A:3OR400 3.8 62.8 1.0
C A:GLY210 3.8 45.1 1.0
CB A:LEU215 3.9 42.2 1.0
CB A:SER212 3.9 49.5 1.0
CD2 A:LEU215 3.9 42.7 1.0
CG A:LEU215 4.0 42.9 1.0
CA A:SER212 4.1 49.1 1.0
CG1 A:VAL211 4.1 41.8 1.0
C4 A:3OR400 4.2 58.7 1.0
C A:SER212 4.3 49.4 1.0
C A:PHE209 4.3 42.2 1.0
CG1 A:ILE216 4.4 43.1 1.0
C A:VAL211 4.4 47.3 1.0
CA A:VAL211 4.4 45.1 1.0
N A:GLY210 4.5 43.0 1.0
N A:ILE216 4.6 42.3 1.0
OG A:SER212 4.7 48.5 1.0
CB A:VAL211 4.8 43.8 1.0
O A:GLY210 4.8 44.9 1.0
N2 A:3OR400 4.9 53.3 1.0
C24 A:3OR400 5.0 66.1 1.0
CA A:LEU215 5.0 43.5 1.0
C A:LEU215 5.0 43.8 1.0

Fluorine binding site 2 out of 3 in 3orn

Go back to Fluorine Binding Sites List in 3orn
Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F binding site number 2 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:F400

b:55.0
occ:1.00
 F12 A:3OR400 0.0 55.0 1.0
C11 A:3OR400 1.3 56.5 1.0
C9 A:3OR400 2.3 57.6 1.0
C1 A:3OR400 2.4 56.3 1.0
F10 A:3OR400 2.7 59.8 1.0
N2 A:3OR400 2.9 53.3 1.0
C13 A:3OR400 3.1 54.1 1.0
CG1 A:VAL211 3.2 41.8 1.0
O A:PHE209 3.2 41.6 1.0
C3 A:3OR400 3.3 53.6 1.0
CD2 A:LEU115 3.5 42.3 1.0
C6 A:3OR400 3.6 58.6 1.0
C4 A:3OR400 3.7 58.7 1.0
CD2 A:LEU215 4.1 42.7 1.0
N A:VAL211 4.1 44.2 1.0
C5 A:3OR400 4.2 58.6 1.0
C14 A:3OR400 4.3 52.7 1.0
CB A:VAL211 4.3 43.8 1.0
C A:PHE209 4.5 42.2 1.0
N A:SER212 4.6 49.3 1.0
C18 A:3OR400 4.6 53.0 1.0
CA A:VAL211 4.7 45.1 1.0
CD1 A:ILE141 4.7 37.0 1.0
CD1 A:LEU118 4.8 37.3 1.0
C7 A:3OR400 4.9 60.8 1.0
CG A:LEU115 4.9 42.6 1.0
CB A:SER212 5.0 49.5 1.0
CG A:LEU215 5.0 42.9 1.0
C26 A:3OR400 5.0 61.0 1.0

Fluorine binding site 3 out of 3 in 3orn

Go back to Fluorine Binding Sites List in 3orn
Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F400

b:52.5
occ:1.00
 F19 A:3OR400 0.0 52.5 1.0
C18 A:3OR400 1.3 53.0 1.0
C17 A:3OR400 2.4 53.3 1.0
C3 A:3OR400 2.4 53.6 1.0
N2 A:3OR400 2.8 53.3 1.0
CG2 A:ILE141 3.3 39.6 1.0
OD1 A:ASP208 3.3 49.2 1.0
CD1 A:ILE141 3.4 37.0 1.0
O27 A:3OR400 3.4 59.1 1.0
CD A:LYS97 3.6 43.6 1.0
C15 A:3OR400 3.7 54.6 1.0
C13 A:3OR400 3.7 54.1 1.0
CB A:ILE141 3.7 38.9 1.0
NZ A:LYS97 4.1 48.5 1.0
CE A:LYS97 4.1 46.3 1.0
C1 A:3OR400 4.1 56.3 1.0
SD A:MET143 4.1 49.9 1.0
CG1 A:ILE141 4.2 37.2 1.0
C14 A:3OR400 4.2 52.7 1.0
C26 A:3OR400 4.4 61.0 1.0
CG A:ASP208 4.5 47.1 1.0
CE A:MET143 4.5 46.5 1.0
CG A:LYS97 4.6 41.2 1.0
CB A:LYS97 4.6 39.7 1.0
CG A:MET143 4.7 44.7 1.0
C4 A:3OR400 4.8 58.7 1.0
CA A:ASP208 4.9 44.2 1.0
N A:ASP208 4.9 44.2 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: Wed Jul 31 21:22:03 2024

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