Fluorine in PDB 5kzi: Crystal Structure of Human Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor.

All present enzymatic activity of Crystal Structure of Human Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor.:
2.7.11.1;

The structure of Crystal Structure of Human Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor., PDB code: 5kzi was solved by C.Mohr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	95.998, 95.998, 81.251, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of Human Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor. (pdb code 5kzi). 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 Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor., PDB code: 5kzi:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor.


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 Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:30.6 occ:1.00 F1 A:6YN401 0.0 30.6 1.0 C12 A:6YN401 1.3 30.4 1.0 C11 A:6YN401 2.4 30.7 1.0 C3 A:6YN401 2.4 29.3 1.0 N1 A:6YN401 2.7 28.5 1.0 C4 A:6YN401 2.8 28.6 1.0 CD2 A:LEU174 3.2 35.1 1.0 C19 A:6YN401 3.3 27.1 1.0 C21 A:6YN401 3.5 26.5 1.0 C10 A:6YN401 3.6 30.5 1.0 C2 A:6YN401 3.6 31.8 1.0 C20 A:6YN401 3.7 27.3 1.0 N2 A:6YN401 3.7 27.6 1.0 CD1 A:ILE185 3.9 30.2 1.0 C7 A:6YN401 4.0 28.6 1.0 CB A:ASP128 4.1 29.2 1.0 C1 A:6YN401 4.1 31.0 1.0 N4 A:6YN401 4.2 26.4 1.0 C18 A:6YN401 4.2 27.7 1.0 CG A:LEU174 4.3 34.2 1.0 OD2 A:ASP128 4.3 29.8 1.0 N6 A:6YN401 4.3 27.2 1.0 C22 A:6YN401 4.4 27.2 1.0 C8 A:6YN401 4.4 26.9 1.0 N7 A:6YN401 4.5 25.8 1.0 F2 A:6YN401 4.7 31.6 1.0 CG A:ASP128 4.8 30.5 1.0 C5 A:6YN401 4.8 27.6 1.0 CD1 A:LEU174 4.8 34.8 1.0 C6 A:6YN401 4.9 28.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor.


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 Pim-1 Kinase in Complex with An Imidazopyridazine Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:31.6 occ:1.00 F2 A:6YN401 0.0 31.6 1.0 C10 A:6YN401 1.3 30.5 1.0 C1 A:6YN401 2.4 31.0 1.0 C3 A:6YN401 2.4 29.3 1.0 C4 A:6YN401 2.8 28.6 1.0 C7 A:6YN401 2.8 28.6 1.0 CD A:ARG122 3.2 41.0 1.0 CG A:ARG122 3.4 39.8 1.0 CD1 A:LEU44 3.5 39.4 1.0 C12 A:6YN401 3.6 30.4 1.0 C2 A:6YN401 3.6 31.8 1.0 CG1 A:VAL126 3.6 35.8 1.0 N1 A:6YN401 4.0 28.5 1.0 C6 A:6YN401 4.0 28.6 1.0 O A:HOH562 4.1 38.9 1.0 CD2 A:LEU44 4.1 39.5 1.0 C11 A:6YN401 4.1 30.7 1.0 CG A:LEU44 4.4 38.1 1.0 NE A:ARG122 4.6 41.3 1.0 CB A:ARG122 4.6 38.4 1.0 F1 A:6YN401 4.7 30.6 1.0 N2 A:6YN401 4.8 27.6 1.0 C5 A:6YN401 4.9 27.6 1.0 O A:PRO123 4.9 40.9 1.0

R.P.Wurz, C.Sastri, D.C.D'amico, B.Herberich, C.L.Jackson, L.H.Pettus, A.S.Tasker, B.Wu, N.Guerrero, J.R.Lipford, J.T.Winston, Y.Yang, P.Wang, Y.Nguyen, K.L.Andrews, X.Huang, M.R.Lee, C.Mohr, J.D.Zhang, D.L.Reid, Y.Xu, Y.Zhou, H.L.Wang. Discovery of Imidazopyridazines As Potent Pim-1/2 Kinase Inhibitors. Bioorg. Med. Chem. Lett. V. 26 5580 2016.
ISSN: ESSN 1464-3405
PubMed: 27769621
DOI: 10.1016/J.BMCL.2016.09.067