Chlorine 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:

Fluorine

(F)

4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Salt-Inducible Kinase 3 with Inhibitors, PDB code: 8r4u:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:43.8 occ:1.00 CL28 A:XW3401 0.0 43.8 1.0 C27 A:XW3401 1.7 43.0 1.0 C22 A:XW3401 2.7 42.2 1.0 C26 A:XW3401 2.7 43.1 1.0 C8 A:XW3401 3.0 40.9 1.0 O10 A:XW3401 3.1 40.4 1.0 C9 A:XW3401 3.2 40.3 1.0 N A:ASP206 3.4 22.9 1.0 O14 A:XW3401 3.7 39.5 1.0 CA A:ASP206 3.8 23.8 1.0 C7 A:XW3401 3.9 40.2 1.0 CB A:ALA205 3.9 21.6 1.0 C23 A:XW3401 4.0 42.5 1.0 C25 A:XW3401 4.0 43.0 1.0 O A:HOH514 4.1 21.9 1.0 CB A:ASP206 4.2 26.2 1.0 N11 A:XW3401 4.2 39.5 1.0 C15 A:XW3401 4.3 39.4 1.0 C A:ALA205 4.4 22.3 1.0 C24 A:XW3401 4.5 42.8 1.0 CA A:ALA205 4.6 21.7 1.0 CG A:ASP206 4.7 34.2 1.0 C6 A:XW3401 4.8 39.6 1.0 C13 A:XW3401 4.9 39.3 1.0 C20 A:XW3401 4.9 39.3 1.0 C12 A:XW3401 5.0 39.2 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:56.2 occ:1.00 CL28 C:XW3401 0.0 56.2 1.0 C27 C:XW3401 1.7 55.5 1.0 C22 C:XW3401 2.7 54.8 1.0 C26 C:XW3401 2.7 55.4 1.0 C8 C:XW3401 3.0 53.8 1.0 O10 C:XW3401 3.1 53.1 1.0 C9 C:XW3401 3.2 53.0 1.0 N C:ASP206 3.4 25.8 1.0 O14 C:XW3401 3.7 49.9 1.0 CA C:ASP206 3.7 27.1 1.0 C7 C:XW3401 3.9 53.5 1.0 C23 C:XW3401 4.0 54.9 1.0 C25 C:XW3401 4.0 55.2 1.0 CB C:ALA205 4.1 25.7 1.0 CB C:ASP206 4.2 29.7 1.0 N11 C:XW3401 4.2 52.2 1.0 C15 C:XW3401 4.3 49.5 1.0 C C:ALA205 4.4 25.4 1.0 C24 C:XW3401 4.5 54.9 1.0 CA C:ALA205 4.6 25.6 1.0 CG C:ASP206 4.7 35.7 1.0 C6 C:XW3401 4.8 53.0 1.0 C20 C:XW3401 4.9 52.6 1.0 C13 C:XW3401 4.9 50.1 1.0 C12 C:XW3401 5.0 51.2 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:41.5 occ:1.00 CL28 E:XW3401 0.0 41.5 1.0 C27 E:XW3401 1.7 41.0 1.0 C22 E:XW3401 2.7 40.3 1.0 C26 E:XW3401 2.7 41.0 1.0 C8 E:XW3401 3.0 39.2 1.0 O10 E:XW3401 3.1 39.0 1.0 C9 E:XW3401 3.2 38.7 1.0 N E:ASP206 3.3 27.7 1.0 CA E:ASP206 3.7 28.2 1.0 O14 E:XW3401 3.7 36.8 1.0 C7 E:XW3401 3.9 38.6 1.0 CB E:ALA205 4.0 26.6 1.0 C23 E:XW3401 4.0 40.6 1.0 C25 E:XW3401 4.0 41.0 1.0 O E:HOH513 4.0 27.0 1.0 CB E:ASP206 4.2 29.6 1.0 N11 E:XW3401 4.2 37.8 1.0 C15 E:XW3401 4.2 36.7 1.0 C E:ALA205 4.3 27.4 1.0 C24 E:XW3401 4.5 40.9 1.0 CA E:ALA205 4.6 26.7 1.0 CG E:ASP206 4.7 34.3 1.0 C6 E:XW3401 4.8 38.0 1.0 C13 E:XW3401 4.9 36.7 1.0 C20 E:XW3401 4.9 37.7 1.0 O E:HOH527 4.9 17.8 1.0 C12 E:XW3401 5.0 37.1 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:48.9 occ:1.00 CL28 G:XW3401 0.0 48.9 1.0 C27 G:XW3401 1.7 47.9 1.0 C26 G:XW3401 2.7 47.8 1.0 C22 G:XW3401 2.7 46.8 1.0 C8 G:XW3401 3.0 45.2 1.0 O10 G:XW3401 3.2 44.0 1.0 C9 G:XW3401 3.2 44.1 1.0 N G:ASP206 3.4 29.2 1.0 O14 G:XW3401 3.7 41.1 1.0 CA G:ASP206 3.8 30.3 1.0 C7 G:XW3401 3.9 44.5 1.0 CB G:ALA205 3.9 28.2 1.0 C25 G:XW3401 4.0 47.6 1.0 C23 G:XW3401 4.0 47.0 1.0 CB G:ASP206 4.2 32.0 1.0 N11 G:XW3401 4.2 43.2 1.0 C15 G:XW3401 4.3 41.0 1.0 C G:ALA205 4.3 28.8 1.0 C24 G:XW3401 4.5 47.2 1.0 CA G:ALA205 4.5 28.2 1.0 CG G:ASP206 4.7 37.5 1.0 O G:HOH506 4.8 25.0 1.0 C6 G:XW3401 4.8 43.9 1.0 C20 G:XW3401 4.9 43.5 1.0 C13 G:XW3401 5.0 41.4 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