Fluorine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Zip Kinase in Complex with A Tetracyclic Pyridone Inhibitor (Pyridone 6), PDB code: 2j90:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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:F300 b:29.3 occ:1.00 F1 A:IZA300 0.0 29.3 1.0 C6 A:IZA300 1.4 26.9 1.0 C7 A:IZA300 2.4 27.4 1.0 C5 A:IZA300 2.4 26.7 1.0 O A:HOH2087 3.0 40.2 1.0 O A:HOH2039 3.3 41.2 1.0 O A:VAL96 3.5 38.4 1.0 C4 A:IZA300 3.6 28.4 1.0 C8 A:IZA300 3.7 29.2 1.0 CB A:LEU19 3.9 33.9 1.0 O A:HOH2018 4.0 47.1 1.0 CD1 A:LEU19 4.0 36.2 1.0 CD2 A:LEU19 4.0 31.0 1.0 C3 A:IZA300 4.1 25.4 1.0 CG A:LEU19 4.2 31.3 1.0 CE A:MET146 4.3 50.3 1.0 O0 A:IZA300 4.6 27.8 1.0 O A:LEU19 4.7 37.6 1.0 C A:VAL96 4.7 36.9 1.0 O A:HOH2041 4.7 53.0 1.0 CA A:LEU19 4.8 34.5 1.0 C10 A:IZA300 4.8 26.4 1.0 CG2 A:VAL96 4.9 46.3 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F300 b:48.3 occ:1.00 F1 B:IZA300 0.0 48.3 1.0 C6 B:IZA300 1.4 45.6 1.0 C5 B:IZA300 2.4 45.2 1.0 C7 B:IZA300 2.4 45.8 1.0 O B:HOH2038 2.7 60.0 1.0 O B:HOH2006 3.2 54.5 1.0 O B:VAL96 3.5 39.3 1.0 O B:HOH2001 3.6 70.0 1.0 C4 B:IZA300 3.6 45.8 1.0 C8 B:IZA300 3.7 45.9 1.0 CD2 B:LEU19 3.8 34.2 1.0 CB B:LEU19 4.0 38.9 1.0 CD1 B:LEU19 4.1 30.9 1.0 CE B:MET146 4.1 53.0 1.0 C3 B:IZA300 4.1 45.0 1.0 CG B:LEU19 4.1 38.3 1.0 O0 B:IZA300 4.5 45.1 1.0 C B:VAL96 4.7 39.2 1.0 CG2 B:VAL96 4.8 41.2 1.0 C10 B:IZA300 4.8 45.8 1.0 O B:LEU19 4.9 39.1 1.0 CA B:LEU19 4.9 39.7 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