Fluorine in PDB 7uy3: Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59

All present enzymatic activity of Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59:
2.7.10.2;

The structure of Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59, PDB code: 7uy3 was solved by S.Du, J.J.Alvarado, T.E.Smithgall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.23 / 2.99
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	151.285, 151.285, 130.518, 90, 90, 120
R / Rfree (%)	20.3 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59 (pdb code 7uy3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59, PDB code: 7uy3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:86.4 occ:1.00 F42 A:OJL601 0.0 86.4 1.0 C41 A:OJL601 1.4 80.3 1.0 F43 A:OJL601 2.2 93.5 1.0 F44 A:OJL601 2.2 103.5 1.0 C11 A:OJL601 2.4 71.1 1.0 C10 A:OJL601 3.0 79.9 1.0 C09 A:OJL601 3.1 76.4 1.0 CD2 A:LEU322 3.3 61.5 1.0 C12 A:OJL601 3.4 77.7 1.0 CG A:LEU322 3.7 77.5 1.0 CD1 A:LEU317 3.7 122.3 1.0 C40 A:OJL601 4.3 92.4 1.0 N06 A:OJL601 4.3 85.0 1.0 SD A:MET377 4.3 90.8 1.0 CB A:LEU322 4.5 94.4 1.0 CB A:LEU317 4.5 89.7 1.0 CE A:MET377 4.6 99.1 1.0 C13 A:OJL601 4.6 87.0 1.0 CG2 A:ILE402 4.6 89.2 1.0 CG A:LEU317 4.7 102.8 1.0 C07 A:OJL601 4.8 87.4 1.0 CD1 A:LEU322 4.9 93.4 1.0 O A:ILE402 4.9 82.5 1.0 C39 A:OJL601 5.0 82.3 1.0 CG A:MET377 5.0 76.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:93.5 occ:1.00 F43 A:OJL601 0.0 93.5 1.0 C41 A:OJL601 1.4 80.3 1.0 F44 A:OJL601 2.2 103.5 1.0 F42 A:OJL601 2.2 86.4 1.0 C11 A:OJL601 2.4 71.1 1.0 C10 A:OJL601 3.0 79.9 1.0 C09 A:OJL601 3.1 76.4 1.0 CD2 A:HIS384 3.2 79.1 1.0 CG2 A:ILE402 3.4 89.2 1.0 C12 A:OJL601 3.4 77.7 1.0 NE2 A:HIS384 3.5 86.7 1.0 C07 A:OJL601 3.8 87.4 1.0 N06 A:OJL601 4.0 85.0 1.0 SD A:MET377 4.2 90.8 1.0 O A:ALA403 4.2 82.5 1.0 CB A:ILE402 4.3 81.6 1.0 C A:ALA403 4.3 83.6 1.0 C40 A:OJL601 4.3 92.4 1.0 CG A:HIS384 4.4 82.1 1.0 C A:ILE402 4.4 76.2 1.0 N A:ALA403 4.4 68.5 1.0 CE A:MET377 4.5 99.1 1.0 O A:ILE402 4.5 82.5 1.0 CA A:ALA403 4.5 70.0 1.0 CB A:ASP404 4.6 80.0 1.0 C13 A:OJL601 4.6 87.0 1.0 CE1 A:HIS384 4.7 78.5 1.0 N A:ASP404 4.8 83.4 1.0 CG A:LEU322 4.9 77.5 1.0 CD2 A:LEU322 5.0 61.5 1.0 C39 A:OJL601 5.0 82.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Fgr Tyrosine Kinase in Complex with TL02-59 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:103.5 occ:1.00 F44 A:OJL601 0.0 103.5 1.0 C41 A:OJL601 1.4 80.3 1.0 F43 A:OJL601 2.2 93.5 1.0 F42 A:OJL601 2.2 86.4 1.0 C11 A:OJL601 2.4 71.1 1.0 C12 A:OJL601 2.6 77.7 1.0 O A:ILE402 2.8 82.5 1.0 C A:ILE402 3.3 76.2 1.0 N A:ALA403 3.7 68.5 1.0 CA A:ALA403 3.7 70.0 1.0 C10 A:OJL601 3.7 79.9 1.0 CG2 A:ILE402 3.7 89.2 1.0 CB A:ILE402 3.9 81.6 1.0 CG A:LEU322 4.0 77.5 1.0 C13 A:OJL601 4.0 87.0 1.0 CA A:ILE402 4.2 70.0 1.0 C A:ALA403 4.2 83.6 1.0 N A:VAL323 4.3 74.8 1.0 CB A:LEU322 4.4 94.4 1.0 CD2 A:LEU322 4.4 61.5 1.0 C09 A:OJL601 4.4 76.4 1.0 O16 A:OJL601 4.5 90.1 1.0 O A:ALA403 4.6 82.5 1.0 CA A:LEU322 4.7 76.6 1.0 N A:ASP404 4.7 83.4 1.0 CB A:VAL323 4.8 83.8 1.0 C40 A:OJL601 4.8 92.4 1.0 N14 A:OJL601 4.9 106.8 1.0 C39 A:OJL601 4.9 82.3 1.0 CB A:ALA403 5.0 62.8 1.0

S.Du, J.J.Alvarado, T.E.Wales, J.A.Moroco, J.R.Engen, T.E.Smithgall. Atp-Site Inhibitors Induce Unique Conformations of the Acute Myeloid Leukemia-Associated Src-Family Kinase, Fgr. Structure V. 30 1508 2022.
ISSN: ISSN 0969-2126
PubMed: 36115344
DOI: 10.1016/J.STR.2022.08.008