Fluorine in PDB 7umb: Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex

All present enzymatic activity of Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex:
2.7.11.1;

The structure of Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex, PDB code: 7umb was solved by W.M.Marsiglia, K.M.Khan, A.C.Dar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.71 / 3.23
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	139.5, 139.5, 220, 90, 90, 120
R / Rfree (%)	22.9 / 26.8

The structure of Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Fluorine atom in the Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex (pdb code 7umb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex, PDB code: 7umb:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F402 b:156.9 occ:1.00 F16 C:U9F402 0.0 156.9 1.0 C15 C:U9F402 1.4 155.3 1.0 C14 C:U9F402 2.4 171.2 1.0 C09 C:U9F402 2.4 145.2 1.0 N08 C:U9F402 3.0 143.5 1.0 OD1 C:ASP208 3.2 150.8 1.0 CE C:MET143 3.4 159.2 1.0 CE C:LYS97 3.5 147.5 1.0 CD C:LYS97 3.6 152.9 1.0 C10 C:U9F402 3.6 150.9 1.0 C12 C:U9F402 3.7 175.9 1.0 O19 C:U9F402 3.7 141.1 1.0 CD1 C:ILE141 3.9 146.7 1.0 CG2 C:ILE141 4.0 163.5 1.0 C11 C:U9F402 4.1 162.8 1.0 CB C:LYS97 4.2 160.2 1.0 CB C:ILE141 4.2 161.0 1.0 NZ C:LYS97 4.3 146.2 1.0 CG C:LYS97 4.4 162.7 1.0 C07 C:U9F402 4.5 138.8 1.0 CG C:ASP208 4.5 147.9 1.0 CG1 C:ILE141 4.7 152.8 1.0 C18 C:U9F402 4.7 143.7 1.0 SD C:MET143 4.9 174.8 1.0 CA C:ASP208 4.9 141.9 1.0

Fluorine binding site 2 out of 3 in the Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F402 b:182.7 occ:1.00 F64 C:U9F402 0.0 182.7 1.0 B63 C:U9F402 1.7 188.0 1.0 N66 C:U9F402 2.6 192.5 1.0 N62 C:U9F402 2.6 191.7 1.0 F65 C:U9F402 2.7 182.6 1.0 C58 C:U9F402 3.0 181.3 1.0 C48 C:U9F402 3.1 182.8 1.0 C47 C:U9F402 3.2 169.7 1.0 C56 C:U9F402 3.3 191.3 1.0 C57 C:U9F402 3.3 186.7 1.0 C51 C:U9F402 3.7 180.7 1.0 C53 C:U9F402 3.7 182.7 1.0 C59 C:U9F402 4.1 172.9 1.0 C52 C:U9F402 4.2 172.9 1.0 C49 C:U9F402 4.4 174.9 1.0 C46 C:U9F402 4.4 159.6 1.0 O45 C:U9F402 4.4 155.9 1.0 N61 C:U9F402 4.5 181.5 1.0 C55 C:U9F402 4.5 185.4 1.0 CE C:MET187 4.7 146.5 1.0 C50 C:U9F402 4.7 170.5 1.0 C54 C:U9F402 4.8 177.5 1.0 CE1 C:HIS239 4.9 159.9 1.0 C60 C:U9F402 4.9 175.8 1.0 C44 C:U9F402 4.9 154.4 1.0

Fluorine binding site 3 out of 3 in the Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Nanobret Tracer Tram-Bo Bound to A KSR2-MEK1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F402 b:182.6 occ:1.00 F65 C:U9F402 0.0 182.6 1.0 B63 C:U9F402 1.7 188.0 1.0 N66 C:U9F402 2.6 192.5 1.0 N62 C:U9F402 2.6 191.7 1.0 F64 C:U9F402 2.7 182.7 1.0 C48 C:U9F402 3.3 182.8 1.0 C56 C:U9F402 3.4 191.3 1.0 C47 C:U9F402 3.6 169.7 1.0 C57 C:U9F402 3.6 186.7 1.0 C51 C:U9F402 3.6 180.7 1.0 C53 C:U9F402 3.6 182.7 1.0 C46 C:U9F402 3.9 159.6 1.0 C52 C:U9F402 4.0 172.9 1.0 C58 C:U9F402 4.0 181.3 1.0 N61 C:U9F402 4.2 181.5 1.0 O45 C:U9F402 4.3 155.9 1.0 C44 C:U9F402 4.4 154.4 1.0 C49 C:U9F402 4.5 174.9 1.0 C55 C:U9F402 4.6 185.4 1.0 C50 C:U9F402 4.7 170.5 1.0 C54 C:U9F402 4.7 177.5 1.0 C59 C:U9F402 4.8 172.9 1.0 C60 C:U9F402 4.8 175.8 1.0

W.M.Marsiglia, Z.M.Khan, A.C.Dar. Live Cell Target Engagement Reveals the Distinct Pharmacology of Allosteric Mek Inhibitors on Macromolecular Mek-Raf/Ksr-14-3-3 Complexes To Be Published.