Fluorine in PDB 5bmm: Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B

All present enzymatic activity of Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B:
2.7.10.2;

The structure of Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B, PDB code: 5bmm was solved by G.Georghiou, K.E.Guja, S.Aleem, R.E.Kleiner, D.R.Liu, W.T.Miller, M.Garcia-Diaz, M.A.Seeliger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.65 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.830, 118.610, 42.650, 90.00, 90.08, 90.00
R / Rfree (%)	21.8 / 24.6

The binding sites of Fluorine atom in the Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B (pdb code 5bmm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B, PDB code: 5bmm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B within 5.0Å range: probe atom residue distance (Å) B Occ C:F3 b:34.9 occ:1.00 F C:PFF3 0.0 34.9 1.0 CZ C:PFF3 1.3 34.0 1.0 CE1 C:PFF3 2.4 33.5 1.0 CE2 C:PFF3 2.4 34.9 1.0 CD2 A:LEU297 3.2 36.3 1.0 CG A:LEU297 3.3 38.0 1.0 CD1 A:LEU407 3.4 36.7 1.0 CD1 A:LEU297 3.5 38.1 1.0 CD2 C:PFF3 3.6 36.0 1.0 CD1 C:PFF3 3.6 34.3 1.0 CD1 A:ILE336 3.7 43.0 1.0 CG C:PFF3 4.1 35.9 1.0 CG1 A:ILE336 4.6 43.3 1.0 CB A:LYS295 4.6 29.5 1.0 CG C:ALC2 4.7 43.7 1.0 CB A:LEU297 4.8 40.5 1.0 CG A:LEU407 4.8 38.5 1.0 CD2 C:ALC2 4.9 43.5 1.0

Fluorine binding site 2 out of 2 in the Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Src in Complex with Dna-Templated Macrocyclic Inhibitor MC25B within 5.0Å range: probe atom residue distance (Å) B Occ D:F3 b:26.1 occ:1.00 F D:PFF3 0.0 26.1 1.0 CZ D:PFF3 1.3 27.9 1.0 CE1 D:PFF3 2.4 28.3 1.0 CE2 D:PFF3 2.4 31.0 1.0 CD2 B:LEU297 3.2 31.1 1.0 CD1 B:LEU407 3.3 47.6 1.0 CG B:LEU297 3.3 33.7 1.0 CD2 D:PFF3 3.6 32.2 1.0 CD1 D:PFF3 3.6 30.3 1.0 CD1 B:LEU297 3.7 33.2 1.0 CD1 B:ILE336 3.8 33.2 1.0 CG D:PFF3 4.1 32.2 1.0 CG1 B:ILE336 4.6 34.7 1.0 CB B:LYS295 4.6 30.7 1.0 CG B:LEU407 4.7 47.2 1.0 CB B:LEU297 4.7 37.5 1.0

S.U.Aleem, G.Georghiou, R.E.Kleiner, K.E.Guja, B.P.Craddock, A.Lyczek, A.I.Chan, M.Garcia-Diaz, W.T.Miller, D.R.Liu, M.A.Seeliger. Structural and Biochemical Basis For Intracellular Kinase Inhibition By Src-Specific Peptidic Macrocycles. Cell Chem Biol V. 23 1103 2016.
ISSN: ESSN 2451-9456
PubMed: 27593110
DOI: 10.1016/J.CHEMBIOL.2016.07.017