Fluorine in PDB 4wrs: Crystal Structure of Human Pim-1 Kinase in Complex with An Azaspiro Pyrazinyl-Indazole Inhibitor.

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

The structure of Crystal Structure of Human Pim-1 Kinase in Complex with An Azaspiro Pyrazinyl-Indazole Inhibitor., PDB code: 4wrs was solved by C.Mohr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.75 / 2.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	97.815, 97.815, 80.585, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 20.8

The binding sites of Fluorine atom in the Crystal Structure of Human Pim-1 Kinase in Complex with An Azaspiro Pyrazinyl-Indazole Inhibitor. (pdb code 4wrs). 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 Azaspiro Pyrazinyl-Indazole Inhibitor., PDB code: 4wrs:
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 Azaspiro Pyrazinyl-Indazole 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 Azaspiro Pyrazinyl-Indazole Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:50.5 occ:1.00 F01 A:3U1403 0.0 50.5 1.0 C02 A:3U1403 1.3 47.8 1.0 C03 A:3U1403 2.3 48.2 1.0 C08 A:3U1403 2.4 46.7 1.0 C09 A:3U1403 2.8 43.5 1.0 C32 A:3U1403 2.8 41.4 1.0 CD2 A:LEU174 3.0 39.0 1.0 C23 A:3U1403 3.4 56.9 1.0 C04 A:3U1403 3.6 50.0 1.0 C06 A:3U1403 3.6 48.8 1.0 C22 A:3U1403 3.8 56.3 1.0 C10 A:3U1403 4.1 42.3 1.0 C31 A:3U1403 4.1 39.6 1.0 C05 A:3U1403 4.1 49.5 1.0 CB A:ASP128 4.2 37.8 1.0 CG A:LEU174 4.2 38.0 1.0 CD1 A:LEU174 4.3 39.4 1.0 C28 A:3U1403 4.3 61.0 1.0 N30 A:3U1403 4.4 42.6 1.0 C27 A:3U1403 4.5 59.0 1.0 N24 A:3U1403 4.6 58.2 1.0 O A:HOH562 4.8 41.5 1.0 CD1 A:ILE185 4.8 37.5 1.0 F07 A:3U1403 4.8 50.0 1.0 N A:ASP128 4.8 37.1 1.0 OD2 A:ASP128 4.9 43.3 1.0 CG A:ASP128 5.0 40.5 1.0 O21 A:3U1403 5.0 51.6 1.0 CA A:ASP128 5.0 37.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Pim-1 Kinase in Complex with An Azaspiro Pyrazinyl-Indazole 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 Azaspiro Pyrazinyl-Indazole Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:50.0 occ:1.00 F07 A:3U1403 0.0 50.0 1.0 C06 A:3U1403 1.3 48.8 1.0 C05 A:3U1403 2.4 49.5 1.0 C08 A:3U1403 2.4 46.7 1.0 C10 A:3U1403 2.8 42.3 1.0 C09 A:3U1403 2.8 43.5 1.0 CD A:ARG122 3.2 44.7 1.0 CD1 A:LEU44 3.4 44.5 1.0 C04 A:3U1403 3.6 50.0 1.0 CG A:ARG122 3.6 43.9 1.0 C02 A:3U1403 3.7 47.8 1.0 O A:HOH578 3.7 44.7 1.0 CG1 A:VAL126 3.7 45.4 1.0 C11 A:3U1403 4.0 40.3 1.0 CD2 A:LEU44 4.0 44.8 1.0 C32 A:3U1403 4.1 41.4 1.0 C03 A:3U1403 4.1 48.2 1.0 CG A:LEU44 4.3 44.3 1.0 NE A:ARG122 4.5 44.7 1.0 F01 A:3U1403 4.8 50.5 1.0 CB A:ARG122 4.8 44.2 1.0 C12 A:3U1403 4.9 38.5 1.0

H.L.Wang, V.J.Cee, F.Chavez, B.A.Lanman, A.B.Reed, B.Wu, N.Guerrero, J.R.Lipford, C.Sastri, J.Winston, K.L.Andrews, X.Huang, M.R.Lee, C.Mohr, Y.Xu, Y.Zhou, A.S.Tasker. The Discovery of Novel 3-(Pyrazin-2-Yl)-1H-Indazoles As Potent Pan-Pim Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 25 834 2015.
ISSN: ESSN 1464-3405
PubMed: 25597005
DOI: 10.1016/J.BMCL.2014.12.068