Fluorine in PDB 8r4u: Structure of Salt-Inducible Kinase 3 with Inhibitors

The structure of Structure of Salt-Inducible Kinase 3 with Inhibitors, PDB code: 8r4u was solved by H.Kack, L.Oster, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	114.84 / 2.42
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	63.074, 112.841, 127.118, 66.32, 81.42, 90.1
R / Rfree (%)	22.8 / 26.5

The structure of Structure of Salt-Inducible Kinase 3 with Inhibitors also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Structure of Salt-Inducible Kinase 3 with Inhibitors (pdb code 8r4u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Salt-Inducible Kinase 3 with Inhibitors, PDB code: 8r4u:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Salt-Inducible Kinase 3 with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Salt-Inducible Kinase 3 with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.2 occ:1.00 F35 A:XW3401 0.0 43.2 1.0 C34 A:XW3401 1.3 43.0 1.0 C33 A:XW3401 2.3 42.9 1.0 C29 A:XW3401 2.4 43.1 1.0 C25 A:XW3401 2.9 43.0 1.0 C24 A:XW3401 3.2 42.8 1.0 SD A:MET117 3.4 40.5 1.0 CG2 A:THR142 3.5 33.9 1.0 C32 A:XW3401 3.6 42.9 1.0 N30 A:XW3401 3.6 43.2 1.0 CD1 A:LEU128 3.9 18.6 1.0 C26 A:XW3401 3.9 43.1 1.0 C31 A:XW3401 4.0 43.0 1.0 CG A:MET117 4.1 28.3 1.0 CB A:LEU140 4.3 33.7 1.0 C23 A:XW3401 4.4 42.5 1.0 O A:HOH514 4.4 21.9 1.0 CG A:LEU140 4.5 35.3 1.0 OE2 A:GLU113 4.5 41.5 1.0 C27 A:XW3401 4.9 43.0 1.0 CB A:MET117 4.9 24.2 1.0 CB A:THR142 4.9 33.7 1.0 CG A:LEU128 4.9 18.2 1.0

Fluorine binding site 2 out of 4 in the Structure of Salt-Inducible Kinase 3 with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Salt-Inducible Kinase 3 with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:F401 b:56.0 occ:1.00 F35 C:XW3401 0.0 56.0 1.0 C34 C:XW3401 1.3 55.8 1.0 C33 C:XW3401 2.4 55.7 1.0 C29 C:XW3401 2.4 55.6 1.0 C25 C:XW3401 2.9 55.2 1.0 SD C:MET117 3.0 47.0 1.0 C24 C:XW3401 3.2 54.9 1.0 CG2 C:THR142 3.5 35.6 1.0 N30 C:XW3401 3.6 55.7 1.0 C32 C:XW3401 3.6 55.6 1.0 CD1 C:LEU128 3.7 29.2 1.0 C26 C:XW3401 3.9 55.4 1.0 CE C:MET117 4.0 46.2 1.0 C31 C:XW3401 4.0 55.6 1.0 CB C:LEU140 4.3 33.9 1.0 C23 C:XW3401 4.4 54.9 1.0 CG C:MET117 4.6 33.2 1.0 CD1 C:LEU140 4.8 34.6 1.0 CG C:LEU140 4.8 34.2 1.0 C27 C:XW3401 4.9 55.5 1.0 CG C:LEU128 4.9 28.9 1.0 CB C:MET117 4.9 28.9 1.0 CB C:THR142 4.9 35.2 1.0 CD2 C:LEU140 4.9 34.8 1.0

Fluorine binding site 3 out of 4 in the Structure of Salt-Inducible Kinase 3 with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Salt-Inducible Kinase 3 with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ E:F401 b:41.3 occ:1.00 F35 E:XW3401 0.0 41.3 1.0 C34 E:XW3401 1.3 40.9 1.0 C33 E:XW3401 2.3 40.5 1.0 C29 E:XW3401 2.4 41.0 1.0 C25 E:XW3401 2.9 41.0 1.0 C24 E:XW3401 3.2 40.9 1.0 CG2 E:THR142 3.4 39.7 1.0 SD E:MET117 3.5 49.1 1.0 C32 E:XW3401 3.6 40.5 1.0 N30 E:XW3401 3.6 40.9 1.0 C26 E:XW3401 3.9 41.0 1.0 C31 E:XW3401 4.0 40.8 1.0 CG E:MET117 4.2 37.0 1.0 CB E:LEU140 4.3 44.8 1.0 OE2 E:GLU113 4.3 46.0 1.0 CD1 E:LEU128 4.3 29.3 1.0 C23 E:XW3401 4.3 40.6 1.0 O E:HOH513 4.4 27.0 1.0 CD1 E:LEU140 4.8 47.5 1.0 CB E:THR142 4.8 39.3 1.0 C27 E:XW3401 4.8 41.0 1.0 CG E:LEU140 4.8 46.8 1.0 CD2 E:LEU140 4.9 47.4 1.0 CB E:MET117 4.9 32.7 1.0

Fluorine binding site 4 out of 4 in the Structure of Salt-Inducible Kinase 3 with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Salt-Inducible Kinase 3 with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ G:F401 b:47.9 occ:1.00 F35 G:XW3401 0.0 47.9 1.0 C34 G:XW3401 1.3 47.8 1.0 C33 G:XW3401 2.4 48.0 1.0 C29 G:XW3401 2.4 47.7 1.0 C25 G:XW3401 2.9 47.6 1.0 C24 G:XW3401 3.2 47.2 1.0 CG2 G:THR142 3.4 35.6 1.0 SD G:MET117 3.4 42.3 1.0 N30 G:XW3401 3.6 47.8 1.0 C32 G:XW3401 3.6 47.9 1.0 CE G:MET117 3.8 43.0 1.0 C26 G:XW3401 3.9 47.8 1.0 C31 G:XW3401 4.1 47.8 1.0 CD1 G:LEU128 4.1 25.2 1.0 CG G:MET117 4.2 33.3 1.0 CB G:LEU140 4.3 35.3 1.0 C23 G:XW3401 4.4 47.0 1.0 CB G:THR142 4.8 35.2 1.0 CD1 G:LEU140 4.8 37.4 1.0 CG G:LEU140 4.8 36.8 1.0 C27 G:XW3401 4.9 47.9 1.0 CD2 G:LEU140 4.9 37.6 1.0 CB G:MET117 4.9 29.6 1.0

L.Oster, M.Castaldo, E.De Vries, F.Edfeldt, N.Pemberton, E.Gordon, L.Cederblad, H.Kack. The Structures of Salt Inducible Kinase 3 in Complex with Pharmacological Inhibitors Reveal Determinants For Binding and Selectivity. J.Biol.Chem. 07201 2024.
ISSN: ESSN 1083-351X
PubMed: 38508313
DOI: 10.1016/J.JBC.2024.107201