Chlorine in PDB 7xnc: MEK1 Bound to DS94070624

All present enzymatic activity of MEK1 Bound to DS94070624:
2.7.12.2;

The structure of MEK1 Bound to DS94070624, PDB code: 7xnc was solved by S.Kishikawa, K.Takano, O.Ubukata, H.Hanzawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.85 / 2.10
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.232, 77.232, 223.22, 90, 90, 120
R / Rfree (%)	22.5 / 25.1

The structure of MEK1 Bound to DS94070624 also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the MEK1 Bound to DS94070624 (pdb code 7xnc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the MEK1 Bound to DS94070624, PDB code: 7xnc:

Chlorine binding site 1 out of 1 in the MEK1 Bound to DS94070624


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MEK1 Bound to DS94070624 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:48.8 occ:1.00 CL1 A:GIK401 0.0 48.8 1.0 C27 A:GIK401 1.8 52.7 1.0 C26 A:GIK401 2.8 49.1 1.0 C22 A:GIK401 2.8 45.7 1.0 C14 A:GIK401 3.1 38.8 1.0 C15 A:GIK401 3.2 35.5 1.0 O A:ILE141 3.4 46.3 1.0 O A:ALA95 3.5 47.0 1.0 CB A:LYS97 3.7 40.3 1.0 CG A:MET143 3.8 50.2 1.0 N A:LYS97 3.9 44.5 1.0 C A:ALA95 3.9 43.5 1.0 CB A:ALA95 4.0 42.8 1.0 N25 A:GIK401 4.0 61.4 1.0 CB A:MET143 4.1 40.9 1.0 C23 A:GIK401 4.1 49.3 1.0 SD A:MET143 4.1 58.5 1.0 C13 A:GIK401 4.1 38.7 1.0 CG1 A:VAL82 4.3 44.4 1.0 C16 A:GIK401 4.3 31.0 1.0 C A:ILE141 4.4 41.8 1.0 N A:MET143 4.4 46.3 1.0 N A:ARG96 4.4 40.4 1.0 CA A:LYS97 4.4 48.6 1.0 C A:ARG96 4.4 43.8 1.0 C24 A:GIK401 4.6 56.5 1.0 CA A:ARG96 4.6 39.9 1.0 CA A:ALA95 4.6 37.0 1.0 CG2 A:ILE141 4.8 53.0 1.0 CA A:MET143 4.8 48.0 1.0 CG A:LYS97 4.9 51.7 1.0 CB A:ILE141 5.0 47.1 1.0 CG2 A:VAL82 5.0 44.7 1.0 CD A:LYS97 5.0 58.0 1.0 C12 A:GIK401 5.0 35.4 1.0 C A:CYS142 5.0 44.4 1.0

K.Takano, Y.Munehira, M.Hatanaka, R.Murakami, Y.Shibata, T.Shida, K.Takeuchi, S.Takechi, T.Tabata, T.Shimada, S.Kishikawa, Y.Matsui, O.Ubukata, T.Seki, Y.Kaneta. Discovery of A Novel Atp-Competitive Mek Inhibitor DS03090629 That Overcomes Resistance Conferred By Braf Overexpression in Braf-Mutated Melanoma. Mol.Cancer Ther. 2023.
ISSN: ESSN 1538-8514
PubMed: 36622773
DOI: 10.1158/1535-7163.MCT-22-0306