Iodine in PDB 3dv3: MEK1 with Pf-04622664 Bound

All present enzymatic activity of MEK1 with Pf-04622664 Bound:
2.7.12.2;

The structure of MEK1 with Pf-04622664 Bound, PDB code: 3dv3 was solved by S.L.Kazmirski, M.Kothe, Y.-H.Ding, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.83 / 2.30
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	81.596, 81.596, 129.966, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 22.1

The structure of MEK1 with Pf-04622664 Bound also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Magnesium	(Mg)	1 atom

The binding sites of Iodine atom in the MEK1 with Pf-04622664 Bound (pdb code 3dv3). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the MEK1 with Pf-04622664 Bound, PDB code: 3dv3:

Iodine binding site 1 out of 1 in the MEK1 with Pf-04622664 Bound


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of MEK1 with Pf-04622664 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:I9001 b:47.2 occ:1.00 I1 A:MEK9001 0.0 47.2 1.0 C4 A:MEK9001 2.1 47.9 1.0 C3 A:MEK9001 3.1 39.4 1.0 C5 A:MEK9001 3.1 41.0 1.0 O A:VAL127 3.1 50.2 1.0 CB A:VAL127 4.0 53.5 1.0 C A:VAL127 4.0 52.5 1.0 CE2 A:PHE209 4.1 50.6 1.0 CZ A:PHE209 4.2 51.7 1.0 CG1 A:VAL127 4.3 51.0 1.0 C2 A:MEK9001 4.4 46.1 1.0 C6 A:MEK9001 4.4 47.3 1.0 CA A:VAL127 4.4 52.9 1.0 CD2 A:LEU118 4.4 49.2 1.0 O A:HOH9046 4.5 58.8 1.0 CA A:CYS207 4.5 54.3 1.0 CB A:CYS207 4.5 53.7 1.0 O A:GLY128 4.6 54.3 1.0 O A:LEU206 4.6 52.1 1.0 N A:VAL127 4.7 53.7 1.0 CG2 A:ILE126 4.7 53.9 1.0 CD1 A:LEU118 4.8 52.2 1.0 SD A:MET143 4.8 54.9 1.0 CB A:PHE129 4.8 52.5 1.0 C1 A:MEK9001 4.9 46.2 1.0 C A:GLY128 4.9 53.5 1.0 CB A:MET143 4.9 55.4 1.0

H.Tecle, J.Shao, Y.Li, M.Kothe, S.Kazmirski, J.Penzotti, Y.H.Ding, J.Ohren, D.Moshinsky, R.Coli, N.Jhawar, E.Bora, S.Jacques-O'hagan, J.Wu. Beyond the Mek-Pocket: Can Current Mek Kinase Inhibitors Be Utilized to Synthesize Novel Type III Nckis? Does the Mek-Pocket Exist in Kinases Other Than Mek? Bioorg.Med.Chem.Lett. V. 19 226 2009.
ISSN: ISSN 0960-894X
PubMed: 19019675
DOI: 10.1016/J.BMCL.2008.10.108