Iodine in PDB 7b94: MEK1 in Complex with Compound 6

All present enzymatic activity of MEK1 in Complex with Compound 6:
2.7.12.2;

The structure of MEK1 in Complex with Compound 6, PDB code: 7b94 was solved by H.Kack, L.Oster, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.90 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.28, 71.75, 157.8, 90, 90, 90
R / Rfree (%)	21.6 / 26.5

The structure of MEK1 in Complex with Compound 6 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Iodine atom in the MEK1 in Complex with Compound 6 (pdb code 7b94). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the MEK1 in Complex with Compound 6, PDB code: 7b94:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the MEK1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of MEK1 in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:93.0 occ:1.00 I17 A:T3W403 0.0 93.0 1.0 C6 A:T3W403 2.1 84.6 1.0 C4 A:T3W403 3.0 79.2 1.0 C3 A:T3W403 3.0 80.7 1.0 O A:VAL127 3.5 34.7 1.0 CE1 A:PHE209 4.0 38.4 1.0 CZ A:PHE209 4.1 36.9 1.0 CD2 A:LEU118 4.3 42.9 1.0 C2 A:T3W403 4.3 76.2 1.0 C1 A:T3W403 4.3 77.2 1.0 C A:VAL127 4.4 36.0 1.0 CB A:VAL127 4.6 35.3 1.0 CA A:CYS207 4.6 37.3 1.0 CB A:PHE129 4.6 34.0 1.0 SD A:MET143 4.7 47.4 1.0 CB A:CYS207 4.7 37.6 1.0 O A:HOH504 4.7 49.6 1.0 O A:GLY128 4.7 37.1 1.0 CD1 A:LEU118 4.7 40.2 1.0 C5 A:T3W403 4.8 74.3 1.0 CG2 A:ILE126 4.8 33.4 1.0 CA A:VAL127 4.9 29.4 1.0 CG1 A:VAL127 4.9 35.1 1.0 CB A:MET143 4.9 39.1 1.0 N A:ASP208 4.9 36.8 1.0 CD1 A:PHE129 5.0 36.1 1.0 N A:VAL127 5.0 28.0 1.0 O A:LEU206 5.0 35.2 1.0

Iodine binding site 2 out of 2 in the MEK1 in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of MEK1 in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:I403 b:117.5 occ:1.00 I17 B:T3W403 0.0 117.5 1.0 C6 B:T3W403 2.1 111.6 1.0 C4 B:T3W403 3.0 108.5 1.0 C3 B:T3W403 3.0 108.2 1.0 O B:VAL127 3.6 44.0 1.0 CE2 B:PHE209 4.1 48.0 1.0 CZ B:PHE209 4.1 46.2 1.0 C2 B:T3W403 4.3 105.6 1.0 C1 B:T3W403 4.3 105.2 1.0 CB B:VAL127 4.4 43.8 1.0 C B:VAL127 4.4 44.8 1.0 CB B:PHE129 4.4 50.2 1.0 CG B:LEU118 4.5 59.6 1.0 CD1 B:LEU118 4.6 59.8 1.0 SD B:MET143 4.7 55.5 1.0 CA B:CYS207 4.7 36.7 1.0 CA B:VAL127 4.8 39.4 1.0 CB B:MET143 4.8 48.0 1.0 O B:GLY128 4.8 47.8 1.0 C5 B:T3W403 4.8 103.2 1.0 N B:VAL127 4.9 39.0 1.0 CB B:CYS207 4.9 38.3 1.0 N B:ASP208 4.9 36.0 1.0 CG2 B:ILE126 5.0 41.4 1.0 CD1 B:PHE129 5.0 52.7 1.0

P.Di Fruscia, F.Edfeldt, I.Shamovsky, G.W.Collie, A.Aagaard, L.Barlind, U.Borjesson, E.L.Hansson, R.J.Lewis, M.K.Nilsson, L.Oster, J.Pemberton, L.Ripa, R.I.Storer, H.Kack. Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett. V. 12 302 2021.
ISSN: ISSN 1948-5875
PubMed: 33603979
DOI: 10.1021/ACSMEDCHEMLETT.0C00563