Chlorine in PDB 6mnh: ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc

All present enzymatic activity of ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc:
2.7.11.1;

The structure of ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc, PDB code: 6mnh was solved by J.Hendle, J.M.Sauder, M.J.Hickey, C.T.Rauch, M.Maletic, K.D.Schwinn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.14 / 1.73
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	101.984, 44.884, 58.022, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.8

The binding sites of Chlorine atom in the ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc (pdb code 6mnh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc, PDB code: 6mnh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:32.7 occ:1.00 CG A:PRO226 3.8 20.9 1.0 CD A:PRO226 4.3 19.1 1.0 CB A:PRO226 4.8 18.1 1.0

Chlorine binding site 2 out of 2 in the ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of ULK1 Unc-51 Like Autophagy Activating Kinase in Complex with Inhibitor Btc within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:33.7 occ:1.00 N A:GLN227 3.2 17.1 1.0 CB A:GLN227 3.4 26.2 1.0 CD A:PRO226 3.8 19.1 1.0 O A:HOH482 3.8 33.2 1.0 OG A:SER225 3.8 16.2 1.0 CB A:SER225 3.9 16.8 1.0 CA A:GLN227 3.9 20.7 1.0 N A:PRO226 4.0 20.9 1.0 CB A:PRO226 4.0 18.1 1.0 C A:PRO226 4.2 18.7 1.0 CG A:PRO226 4.3 20.9 1.0 CA A:PRO226 4.3 21.0 1.0 C A:SER225 4.6 19.4 1.0 CG A:GLN227 4.7 40.8 1.0 CA A:SER225 4.8 18.3 1.0

C.A.Nicolaou, C.Humblet, H.Hu, E.M.Martin, F.C.Dorsey, T.M.Castle, K.I.Burton, H.Hu, J.Hendle, M.J.Hickey, J.Duerksen, J.Wang, J.A.Erickson. IDEA2DATA: Toward A New Paradigm For Drug Discovery. Acs Med.Chem.Lett. V. 10 278 2019.
ISSN: ISSN 1948-5875
PubMed: 30891127
DOI: 10.1021/ACSMEDCHEMLETT.8B00488