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

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

All present enzymatic activity of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Selumetinib:
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 Selumetinib, PDB code: 7juz 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) 49.22 / 3.21
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 136.400, 136.400, 216.600, 90.00, 90.00, 120.00
R / Rfree (%) 25.4 / 27.2

Other elements in 7juz:

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

Bromine (Br) 1 atom
Chlorine (Cl) 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 Selumetinib (pdb code 7juz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Selumetinib, PDB code: 7juz:

Fluorine binding site 1 out of 1 in 7juz

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


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 Selumetinib within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:0.3
occ:1.00
 F1 C:3EW402 0.0 0.3 1.0
C4 C:3EW402 1.4 0.1 1.0
C3 C:3EW402 2.4 1.0 1.0
C5 C:3EW402 2.4 0.8 1.0
C9 C:3EW402 2.8 0.3 1.0
N1 C:3EW402 2.9 0.7 1.0
N4 C:3EW402 3.0 0.8 1.0
CG1 C:VAL211 3.1 0.4 1.0
C8 C:3EW402 3.2 0.3 1.0
C2 C:3EW402 3.6 0.7 1.0
C6 C:3EW402 3.7 0.8 1.0
O C:PHE209 3.8 0.0 1.0
C10 C:3EW402 4.0 0.3 1.0
CG C:LEU115 4.0 1.0 1.0
CD1 C:LEU115 4.1 0.8 1.0
C1 C:3EW402 4.1 0.7 1.0
CD1 C:LEU118 4.2 0.6 1.0
C14 C:3EW402 4.3 0.8 1.0
CD2 C:LEU115 4.4 0.8 1.0
CB C:VAL211 4.5 0.5 1.0
C13 C:3EW402 4.5 0.6 1.0
N3 C:3EW402 4.6 0.2 1.0
N C:VAL211 4.7 0.4 1.0
CD2 C:LEU215 4.8 0.1 1.0
C7 C:3EW402 4.9 0.9 1.0
CG C:LEU118 4.9 0.2 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: Fri Aug 2 08:03:05 2024

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