Fluorine in PDB 4xhk: PIM1 Kinase in Complex with Compound 1S

All present enzymatic activity of PIM1 Kinase in Complex with Compound 1S:
2.7.11.1;

The structure of PIM1 Kinase in Complex with Compound 1S, PDB code: 4xhk was solved by D.J.Marcotte, L.F.Silvian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.11 / 1.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	96.990, 96.990, 80.772, 90.00, 90.00, 120.00
R / Rfree (%)	15.6 / 18.4

The binding sites of Fluorine atom in the PIM1 Kinase in Complex with Compound 1S (pdb code 4xhk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PIM1 Kinase in Complex with Compound 1S, PDB code: 4xhk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PIM1 Kinase in Complex with Compound 1S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PIM1 Kinase in Complex with Compound 1S within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:29.0 occ:1.00 F2 B:3YR401 0.0 29.0 1.0 C5 B:3YR401 1.3 29.4 1.0 C4 B:3YR401 2.3 26.4 1.0 C6 B:3YR401 2.3 22.6 1.0 N4 B:3YR401 2.6 19.1 1.0 C7 B:3YR401 2.8 19.5 1.0 C18 B:3YR401 3.0 35.6 1.0 C3 B:3YR401 3.5 26.2 1.0 C1 B:3YR401 3.5 28.9 1.0 CD2 B:LEU174 3.5 23.6 1.0 C17 B:3YR401 3.6 36.2 1.0 O1 B:3YR401 3.6 29.4 1.0 C9 B:3YR401 3.9 18.6 1.0 C2 B:3YR401 3.9 28.3 1.0 N1 B:3YR401 4.0 18.8 1.0 CD1 B:LEU174 4.1 25.5 1.0 CD1 B:ILE185 4.1 21.2 1.0 N3 B:3YR401 4.1 30.8 1.0 O B:HOH645 4.1 36.4 1.0 C16 B:3YR401 4.2 32.5 1.0 CG B:LEU174 4.3 23.4 1.0 O B:HOH606 4.4 32.2 1.0 S B:3YR401 4.4 21.7 1.0 C10 B:3YR401 4.5 20.3 1.0 F1 B:3YR401 4.6 29.9 1.0 C19 B:3YR401 4.6 33.5 1.0 C15 B:3YR401 4.8 23.2 1.0 C8 B:3YR401 4.8 20.5 1.0 C11 B:3YR401 4.9 18.5 1.0

Fluorine binding site 2 out of 2 in the PIM1 Kinase in Complex with Compound 1S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PIM1 Kinase in Complex with Compound 1S within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:29.9 occ:1.00 F1 B:3YR401 0.0 29.9 1.0 C1 B:3YR401 1.3 28.9 1.0 C6 B:3YR401 2.3 22.6 1.0 C2 B:3YR401 2.3 28.3 1.0 C7 B:3YR401 2.7 19.5 1.0 S B:3YR401 2.8 21.7 1.0 CD B:ARG122 3.4 29.8 1.0 CG B:ARG122 3.4 30.1 1.0 C5 B:3YR401 3.5 29.4 1.0 CG1 B:VAL126 3.5 33.6 1.0 C3 B:3YR401 3.6 26.2 1.0 O B:HOH644 3.8 40.0 1.0 CD1 B:LEU44 3.8 36.4 1.0 N4 B:3YR401 4.0 19.1 1.0 C4 B:3YR401 4.1 26.4 1.0 O B:HOH590 4.1 27.9 1.0 CB B:ARG122 4.2 27.3 1.0 C8 B:3YR401 4.4 20.5 1.0 O B:PRO123 4.4 27.3 1.0 F2 B:3YR401 4.6 29.0 1.0 CD2 B:LEU44 4.6 38.1 1.0 CA B:ARG122 4.7 24.9 1.0 CB B:VAL126 4.7 29.6 1.0 C9 B:3YR401 4.8 18.6 1.0 CD1 B:LEU174 4.8 25.5 1.0 NE B:ARG122 4.8 27.5 1.0 CG B:LEU44 4.8 33.4 1.0 CG2 B:VAL126 4.9 29.2 1.0 CD B:PRO123 5.0 28.8 1.0

A.Ishchenko, L.Zhang, J.Y.Le Brazidec, J.Fan, J.H.Chong, A.Hingway, A.Raditsis, L.Singh, B.Elenbaas, V.S.Hong, D.Marcotte, L.Silvian, I.Enyedy, J.Chao. Structure-Based Design of Low-Nanomolar Pim Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 25 474 2015.
ISSN: ESSN 1464-3405
PubMed: 25575657
DOI: 10.1016/J.BMCL.2014.12.041