Fluorine in PDB 3bgq: Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2

All present enzymatic activity of Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2:
2.7.11.1;

The structure of Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2, PDB code: 3bgq was solved by M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 2.00
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	98.340, 98.340, 81.350, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 23.4

The binding sites of Fluorine atom in the Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2 (pdb code 3bgq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2, PDB code: 3bgq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F314 b:30.9 occ:1.00 F1 A:VX2314 0.0 30.9 1.0 C1 A:VX2314 1.4 30.4 1.0 F2 A:VX2314 2.2 33.8 1.0 F3 A:VX2314 2.3 32.5 1.0 C2 A:VX2314 2.3 28.8 1.0 C3 A:VX2314 3.0 26.7 1.0 CD1 A:LEU44 3.2 32.9 1.0 CD A:ARG122 3.4 29.8 1.0 C7 A:VX2314 3.5 24.6 1.0 CB A:ALA65 3.5 26.8 1.0 CG A:ARG122 3.6 28.9 1.0 CB A:ARG122 4.2 28.0 1.0 C4 A:VX2314 4.4 24.6 1.0 CA A:ALA65 4.6 27.5 1.0 NE A:ARG122 4.7 29.8 1.0 CG A:LEU44 4.7 32.9 1.0 C6 A:VX2314 4.8 24.1 1.0 CA A:ARG122 4.8 27.8 1.0 CG1 A:VAL52 4.9 24.2 1.0

Fluorine binding site 2 out of 3 in the Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F314 b:33.8 occ:1.00 F2 A:VX2314 0.0 33.8 1.0 C1 A:VX2314 1.4 30.4 1.0 F1 A:VX2314 2.2 30.9 1.0 F3 A:VX2314 2.2 32.5 1.0 C2 A:VX2314 2.4 28.8 1.0 C7 A:VX2314 2.8 24.6 1.0 CD1 A:LEU44 3.3 32.9 1.0 C15 A:VX2314 3.5 33.6 1.0 C3 A:VX2314 3.8 26.7 1.0 C14 A:VX2314 4.0 32.5 1.0 C13 A:VX2314 4.1 30.8 1.0 C6 A:VX2314 4.3 24.1 1.0 C16 A:VX2314 4.4 35.2 1.0 CG1 A:VAL52 4.4 24.2 1.0 CB A:LEU44 4.4 32.7 1.0 CG A:LEU44 4.4 32.9 1.0 N4 A:VX2314 4.5 22.4 1.0 C17 A:VX2314 4.5 32.6 1.0 C18 A:VX2314 4.9 33.0 1.0 CB A:ALA65 5.0 26.8 1.0 C4 A:VX2314 5.0 24.6 1.0

Fluorine binding site 3 out of 3 in the Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Pim-1 Kinase in Complex with An Triazolo Pyridazine Inhibitor VX2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F314 b:32.5 occ:1.00 F3 A:VX2314 0.0 32.5 1.0 C1 A:VX2314 1.4 30.4 1.0 F2 A:VX2314 2.2 33.8 1.0 F1 A:VX2314 2.3 30.9 1.0 C2 A:VX2314 2.4 28.8 1.0 C3 A:VX2314 3.1 26.7 1.0 CD2 A:LEU174 3.4 25.9 1.0 C7 A:VX2314 3.5 24.6 1.0 CG A:LEU174 3.9 29.8 1.0 CG1 A:VAL126 4.0 29.6 1.0 C15 A:VX2314 4.3 33.6 1.0 CD1 A:LEU174 4.3 27.8 1.0 C4 A:VX2314 4.4 24.6 1.0 CG2 A:VAL126 4.6 31.8 1.0 CG A:ARG122 4.6 28.9 1.0 C6 A:VX2314 4.7 24.1 1.0 CD1 A:LEU44 4.7 32.9 1.0 CB A:VAL126 4.8 29.3 1.0 CD A:ARG122 4.9 29.8 1.0 C14 A:VX2314 5.0 32.5 1.0

A.C.Pierce, M.Jacobs, C.Stuver-Moody. Docking Study Yields Four Novel Inhibitors of the Protooncogene Pim-1 Kinase. J.Med.Chem. V. 51 1972 2008.
ISSN: ISSN 0022-2623
PubMed: 18290603
DOI: 10.1021/JM701248T