Chlorine in PDB 6fdy: Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib

All present enzymatic activity of Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib:
2.7.11.1;

The structure of Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib, PDB code: 6fdy was solved by S.Mathea, E.Salah, M.Moroglu, A.Scorah, T.Krojer, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.18 / 1.70
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.375, 169.406, 45.919, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23.9

The binding sites of Chlorine atom in the Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib (pdb code 6fdy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib, PDB code: 6fdy:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:22.5 occ:1.00 CL1 U:DB8301 0.0 22.5 1.0 CAY U:DB8301 1.8 17.6 1.0 CAI U:DB8301 2.7 18.4 1.0 CAX U:DB8301 2.7 19.8 1.0 O02 U:DB8301 2.9 19.0 1.0 O U:HOH519 3.3 23.9 1.0 O U:HOH484 3.3 31.1 1.0 CG U:ASP157 3.5 21.2 1.0 CB U:ASP157 3.7 17.5 1.0 CA U:ASP157 3.7 16.4 1.0 OD1 U:ASP157 3.8 17.8 1.0 OD2 U:ASP157 3.8 21.9 1.0 O U:HOH485 3.8 21.1 1.0 CAZ U:DB8301 4.0 17.9 1.0 CAJ U:DB8301 4.0 16.3 1.0 N U:ASP157 4.1 14.3 1.0 CD U:LYS44 4.1 25.3 1.0 NZ U:LYS44 4.1 35.4 1.0 C01 U:DB8301 4.4 20.4 1.0 CBB U:DB8301 4.5 16.1 1.0 O U:HOH489 4.7 30.6 1.0 CE U:LYS44 4.7 29.1 1.0 O U:HOH514 4.9 30.1 1.0 C U:ASP157 4.9 16.7 1.0

Chlorine binding site 2 out of 4 in the Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:18.9 occ:1.00 CL2 U:DB8301 0.0 18.9 1.0 CAZ U:DB8301 1.8 17.9 1.0 CAI U:DB8301 2.7 18.4 1.0 CBB U:DB8301 2.8 16.1 1.0 NAU U:DB8301 3.1 14.8 1.0 CAG U:DB8301 3.4 15.9 1.0 CBE U:DB8301 3.6 14.8 1.0 O U:ALA42 3.6 20.2 1.0 CBA U:DB8301 3.7 15.8 1.0 NAD U:DB8301 3.7 16.8 1.0 CB U:ALA42 3.7 17.8 1.0 CG U:MET91 3.8 16.9 1.0 CG1 U:VAL28 3.9 19.3 1.0 CB U:LYS44 3.9 20.7 1.0 C U:ALA42 4.0 18.4 1.0 N U:LYS44 4.0 18.9 1.0 CAY U:DB8301 4.0 17.6 1.0 CAJ U:DB8301 4.0 16.3 1.0 CB U:MET91 4.2 18.3 1.0 C U:ILE43 4.4 19.2 1.0 CA U:LYS44 4.4 20.2 1.0 N U:ILE43 4.4 18.3 1.0 CA U:ALA42 4.5 16.2 1.0 CAX U:DB8301 4.5 19.8 1.0 CG2 U:VAL28 4.6 23.6 1.0 CBG U:DB8301 4.6 15.4 1.0 O U:LEU89 4.7 21.3 1.0 CAH U:DB8301 4.7 15.5 1.0 CA U:ILE43 4.7 16.8 1.0 CB U:VAL28 4.9 19.2 1.0

Chlorine binding site 3 out of 4 in the Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl302 b:24.8 occ:1.00 CL1 U:DB8302 0.0 24.8 1.0 CAY U:DB8302 1.8 22.5 1.0 CAI U:DB8302 2.7 19.0 1.0 CAX U:DB8302 2.7 23.1 1.0 O02 U:DB8302 2.9 25.7 1.0 CE U:MET180 3.4 20.9 1.0 SD U:MET180 3.4 20.4 1.0 CA U:PRO177 3.9 17.5 1.0 CG2 U:VAL185 4.0 29.9 1.0 CAZ U:DB8302 4.0 18.9 1.0 CAJ U:DB8302 4.0 19.5 1.0 CB U:PRO177 4.2 20.0 1.0 C01 U:DB8302 4.3 27.2 1.0 CD1 U:ILE225 4.4 17.1 1.0 CG U:PRO177 4.5 21.7 1.0 O U:PRO177 4.5 18.1 1.0 CBB U:DB8302 4.6 20.1 1.0 CB U:MET180 4.6 17.1 1.0 CG U:MET180 4.7 18.0 1.0 N U:PRO177 4.7 15.7 1.0 C U:PRO177 4.7 17.0 1.0 NAD U:DB8302 4.9 26.5 1.0

Chlorine binding site 4 out of 4 in the Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl302 b:22.8 occ:1.00 CL2 U:DB8302 0.0 22.8 1.0 CAZ U:DB8302 1.7 18.9 1.0 CAI U:DB8302 2.7 19.0 1.0 CBB U:DB8302 2.7 20.1 1.0 NAU U:DB8302 3.0 19.9 1.0 O U:PHE218 3.2 19.6 1.0 CBE U:DB8302 3.4 21.9 1.0 N U:GLU222 3.6 20.1 1.0 CAG U:DB8302 3.6 24.8 1.0 CBA U:DB8302 3.7 21.2 1.0 CD2 U:LEU221 3.7 22.3 1.0 CG U:LEU221 3.7 18.7 1.0 CB U:GLU222 3.8 19.9 1.0 CD1 U:PHE218 3.9 23.1 1.0 CA U:GLU222 4.0 20.5 1.0 CAY U:DB8302 4.0 22.5 1.0 CAJ U:DB8302 4.0 19.5 1.0 NAD U:DB8302 4.0 26.5 1.0 CB U:LEU221 4.0 19.4 1.0 C U:PHE218 4.0 22.5 1.0 CB U:PHE218 4.2 22.8 1.0 CA U:PHE218 4.3 22.0 1.0 CBG U:DB8302 4.3 23.1 1.0 C U:LEU221 4.3 19.2 1.0 CG U:GLU222 4.3 21.4 1.0 CAX U:DB8302 4.5 23.1 1.0 CG U:PHE218 4.6 23.9 1.0 CD1 U:ILE225 4.7 17.1 1.0 CA U:LEU221 4.7 18.6 1.0 CAL U:DB8302 4.7 20.5 1.0 CAH U:DB8302 4.8 23.3 1.0 OE1 U:GLU222 4.9 24.5 1.0 CE1 U:PHE218 5.0 25.4 1.0 O U:LEU221 5.0 20.9 1.0

S.Mathea, E.Salah, M.Moroglu, A.Scorah, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber, S.Knapp. Unc-51-Like Kinase 3 (ULK3) in Complex with Bosutinib To Be Published.