Chlorine in PDB 2j90: Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6)

All present enzymatic activity of Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6):
2.7.11.1;

The structure of Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6), PDB code: 2j90 was solved by A.P.Turnbull, G.Berridge, O.Fedorov, A.C.W.Pike, P.Savitsky, J.Eswaran, E.Papagrigoriou, E.Ugochukwa, F.Von Delft, O.Gileadi, C.H.Arrowsmith, A.Edwards, J.Weigelt, M.Sundstrom, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.0
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	95.765, 95.765, 150.941, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.2

The structure of Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6) also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6) (pdb code 2j90). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6), PDB code: 2j90:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:24.4 occ:1.00 N0 A:IZA300 3.2 24.3 1.0 O A:HOH2059 3.2 22.1 1.0 N A:ASP161 3.2 36.1 1.0 NZ A:LYS42 3.3 33.7 1.0 CA A:ASP161 3.6 37.8 1.0 C13 A:IZA300 3.6 23.6 1.0 C15 A:IZA300 3.7 28.4 1.0 CD A:LYS42 3.9 32.2 1.0 CE A:LYS42 4.0 32.7 1.0 CD1 A:ILE77 4.0 35.3 1.0 C1 A:IZA300 4.1 24.9 1.0 C2 A:IZA300 4.1 26.5 1.0 CB A:ILE160 4.2 35.6 1.0 CD1 A:LEU93 4.3 33.1 1.0 CB A:ASP161 4.4 36.3 1.0 C A:ILE160 4.4 36.2 1.0 C14 A:IZA300 4.4 27.6 1.0 C9 A:IZA300 4.4 24.5 1.0 C12 A:IZA300 4.6 25.4 1.0 CA A:ILE160 4.6 35.5 1.0 C17 A:IZA300 4.6 37.6 1.0 N A:PHE162 4.7 34.3 1.0 C A:ASP161 4.7 35.8 1.0 OE2 A:GLU64 4.8 38.7 1.0 CG1 A:ILE160 5.0 36.5 1.0 CG A:ASP161 5.0 41.8 1.0 OD1 A:ASP161 5.0 40.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:38.8 occ:1.00 N0 B:IZA300 3.2 45.2 1.0 N B:ASP161 3.2 35.1 1.0 O B:HOH2022 3.2 32.8 1.0 NZ B:LYS42 3.3 34.9 1.0 CA B:ASP161 3.5 36.3 1.0 C16 B:IZA300 3.7 49.8 1.0 C13 B:IZA300 3.7 43.4 1.0 CD B:LYS42 3.7 35.5 1.0 CE B:LYS42 3.9 37.9 1.0 C1 B:IZA300 4.1 41.1 1.0 C2 B:IZA300 4.1 44.3 1.0 CD1 B:ILE77 4.1 39.2 1.0 CD1 B:LEU93 4.1 41.5 1.0 CB B:ILE160 4.3 36.5 1.0 C14 B:IZA300 4.3 46.9 1.0 CB B:ASP161 4.3 37.7 1.0 C15 B:IZA300 4.4 48.2 1.0 C B:ILE160 4.4 35.8 1.0 C9 B:IZA300 4.4 43.2 1.0 N B:PHE162 4.6 35.3 1.0 C B:ASP161 4.6 35.0 1.0 CA B:ILE160 4.7 34.6 1.0 C12 B:IZA300 4.7 43.7 1.0 O B:HOH2009 4.7 55.8 1.0 OE2 B:GLU64 4.8 35.3 1.0 OD1 B:ASP161 4.9 40.1 1.0 CG B:LYS42 5.0 34.4 1.0 CG B:ASP161 5.0 42.8 1.0

A.C.W.Pike, P.Rellos, F.H.Niesen, A.Turnbull, A.W.Oliver, S.A.Parker, B.E.Turk, L.H.Pearl, S.Knapp. Activation Segment Dimerization: A Mechanism For Kinase Autophosphorylation of Non-Consensus Sites. Embo J. V. 27 704 2008.
ISSN: ISSN 0261-4189
PubMed: 18239682
DOI: 10.1038/EMBOJ.2008.8