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Fluorine in PDB 7juy: Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib

Enzymatic activity of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib

All present enzymatic activity of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib:
2.7.11.1; 2.7.12.2;

Protein crystallography data

The structure of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib, PDB code: 7juy was solved by Z.M.Khan, A.C.Dar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.65 / 3.10
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 136.000, 136.000, 219.000, 90.00, 90.00, 120.00
R / Rfree (%) 24.7 / 25.7

Other elements in 7juy:

The structure of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Iodine (I) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib (pdb code 7juy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib, PDB code: 7juy:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7juy

Go back to Fluorine Binding Sites List in 7juy
Fluorine binding site 1 out of 3 in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:0.7
occ:1.00
 F17 C:EUI402 0.0 0.7 1.0
C12 C:EUI402 1.4 0.3 1.0
C11 C:EUI402 2.4 0.2 1.0
C13 C:EUI402 2.4 0.3 1.0
N C:SER212 2.6 0.9 1.0
F16 C:EUI402 2.7 0.4 1.0
N C:VAL211 3.0 1.0 1.0
CG1 C:VAL211 3.3 0.4 1.0
CB C:SER212 3.4 0.5 1.0
O C:SER212 3.4 0.6 1.0
CA C:SER212 3.4 0.6 1.0
C C:VAL211 3.6 1.0 1.0
C14 C:EUI402 3.7 0.5 1.0
C10 C:EUI402 3.7 0.2 1.0
CA C:VAL211 3.7 0.4 1.0
C C:GLY210 3.7 0.6 1.0
C C:SER212 3.8 0.4 1.0
CA C:GLY210 3.9 0.2 1.0
O C:PHE209 3.9 0.7 1.0
CB C:VAL211 4.1 0.9 1.0
C15 C:EUI402 4.2 0.7 1.0
CD2 C:LEU215 4.2 0.2 1.0
OG C:SER212 4.3 0.6 1.0
CG C:LEU215 4.6 0.8 1.0
CB C:LEU215 4.6 0.4 1.0
O C:GLY210 4.7 0.5 1.0
O C:VAL211 4.7 0.9 1.0
C C:PHE209 4.8 0.7 1.0
N C:GLY210 4.8 0.2 1.0
CG1 C:ILE216 4.9 0.7 1.0
N9 C:EUI402 4.9 0.9 1.0

Fluorine binding site 2 out of 3 in 7juy

Go back to Fluorine Binding Sites List in 7juy
Fluorine binding site 2 out of 3 in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:0.4
occ:1.00
 F16 C:EUI402 0.0 0.4 1.0
C11 C:EUI402 1.4 0.2 1.0
C12 C:EUI402 2.4 0.3 1.0
C10 C:EUI402 2.4 0.2 1.0
F17 C:EUI402 2.7 0.7 1.0
C4 C:EUI402 2.8 0.8 1.0
N9 C:EUI402 2.9 0.9 1.0
CG1 C:VAL211 3.0 0.4 1.0
C5 C:EUI402 3.2 0.6 1.0
C13 C:EUI402 3.6 0.3 1.0
C15 C:EUI402 3.7 0.7 1.0
C3 C:EUI402 3.9 0.3 1.0
O C:PHE209 3.9 0.7 1.0
CG C:LEU115 4.0 0.3 1.0
C14 C:EUI402 4.1 0.5 1.0
CD1 C:LEU115 4.2 0.5 1.0
CD2 C:LEU215 4.3 0.2 1.0
N C:VAL211 4.3 1.0 1.0
CB C:VAL211 4.4 0.9 1.0
C6 C:EUI402 4.5 1.0 1.0
N C:SER212 4.6 0.9 1.0
CD1 C:ILE141 4.6 0.8 1.0
CD2 C:LEU115 4.7 0.4 1.0
CD1 C:LEU118 4.7 0.1 1.0
CA C:VAL211 4.9 0.4 1.0
C18 C:EUI402 4.9 0.3 1.0
CB C:SER212 4.9 0.5 1.0

Fluorine binding site 3 out of 3 in 7juy

Go back to Fluorine Binding Sites List in 7juy
Fluorine binding site 3 out of 3 in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:0.3
occ:1.00
 F7 C:EUI402 0.0 0.3 1.0
C6 C:EUI402 1.4 1.0 1.0
C5 C:EUI402 2.4 0.6 1.0
C1 C:EUI402 2.4 0.0 1.0
OD1 C:ASP208 2.7 0.7 1.0
N9 C:EUI402 2.8 0.9 1.0
CE C:MET143 3.4 0.7 1.0
O20 C:EUI402 3.5 0.6 1.0
C4 C:EUI402 3.6 0.8 1.0
C2 C:EUI402 3.7 0.7 1.0
CD C:LYS97 3.7 0.7 1.0
CG C:ASP208 3.8 0.5 1.0
CD1 C:ILE141 3.8 0.8 1.0
C3 C:EUI402 4.1 0.3 1.0
CG2 C:ILE141 4.1 0.1 1.0
C10 C:EUI402 4.2 0.2 1.0
C18 C:EUI402 4.3 0.3 1.0
CA C:ASP208 4.3 0.6 1.0
CB C:ILE141 4.4 0.9 1.0
N C:ASP208 4.5 0.0 1.0
CG C:LYS97 4.5 0.5 1.0
CB C:LYS97 4.5 0.1 1.0
OD2 C:ASP208 4.6 0.6 1.0
CB C:ASP208 4.6 1.0 1.0
SD C:MET143 4.7 1.0 1.0
CG1 C:ILE141 4.7 0.0 1.0
NZ C:LYS97 4.8 0.1 1.0
C15 C:EUI402 4.8 0.7 1.0
CE C:LYS97 4.8 0.4 1.0

Reference:

Z.M.Khan, A.M.Real, W.M.Marsiglia, A.Chow, M.E.Duffy, J.R.Yerabolu, A.P.Scopton, A.C.Dar. Structural Basis For the Action of the Drug Trametinib at Ksr-Bound Mek. Nature 2020.
ISSN: ESSN 1476-4687
PubMed: 32927473
DOI: 10.1038/S41586-020-2760-4
Page generated: Tue Jul 15 20:36:34 2025

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