Fluorine in PDB 6no8: PIM1 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide)

All present enzymatic activity of PIM1 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide):
2.7.11.1;

The structure of PIM1 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide), PDB code: 6no8 was solved by J.M.Murray, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.09 / 2.38
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	96.452, 96.452, 80.655, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 23.2

The binding sites of Fluorine atom in the PIM1 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide) (pdb code 6no8). 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 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide), PDB code: 6no8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PIM1 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PIM1 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:57.0 occ:1.00 F21 A:KUY401 0.0 57.0 1.0 C20 A:KUY401 1.3 52.3 1.0 C19 A:KUY401 2.4 51.7 1.0 C15 A:KUY401 2.4 49.6 1.0 S12 A:KUY401 2.8 48.7 1.0 C13 A:KUY401 2.8 49.2 1.0 CD A:ARG122 3.3 57.6 1.0 CG A:ARG122 3.3 57.9 1.0 CG1 A:VAL126 3.4 54.0 1.0 CD1 A:LEU44 3.5 72.4 1.0 C18 A:KUY401 3.6 52.6 1.0 C16 A:KUY401 3.6 51.2 1.0 O A:HOH521 3.9 67.1 1.0 N14 A:KUY401 4.1 49.7 1.0 C17 A:KUY401 4.1 54.3 1.0 CD2 A:LEU44 4.3 60.9 1.0 C11 A:KUY401 4.4 46.5 1.0 CB A:ARG122 4.5 57.8 1.0 CG A:LEU44 4.5 70.0 1.0 CD1 A:LEU174 4.6 55.0 1.0 CB A:VAL126 4.6 54.0 1.0 NE A:ARG122 4.7 58.6 1.0 F22 A:KUY401 4.8 52.0 1.0 O A:PRO123 4.8 67.8 1.0 C10 A:KUY401 4.8 46.1 1.0 CG2 A:VAL126 5.0 54.3 1.0

Fluorine binding site 2 out of 2 in the PIM1 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PIM1 in Complex with CPD9 ((R)-5-Amino-N-(3-(4-Aminoazepan-1-Yl)-1H- Pyrazol-4-Yl)-2-(2,6-Difluorophenyl)Thiazole-4-Carboxamide) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:52.0 occ:1.00 F22 A:KUY401 0.0 52.0 1.0 C16 A:KUY401 1.3 51.2 1.0 C17 A:KUY401 2.4 54.3 1.0 C15 A:KUY401 2.4 49.6 1.0 H28 A:KUY401 2.7 60.4 1.0 N14 A:KUY401 2.7 49.7 1.0 C13 A:KUY401 2.9 49.2 1.0 C27 A:KUY401 3.4 50.3 1.0 C29 A:KUY401 3.6 52.5 1.0 C18 A:KUY401 3.6 52.6 1.0 C20 A:KUY401 3.6 52.3 1.0 N34 A:KUY401 3.7 48.3 1.0 C31 A:KUY401 3.8 53.0 1.0 CD2 A:LEU174 3.9 51.5 1.0 CD1 A:ILE185 3.9 40.5 1.0 C10 A:KUY401 4.0 46.1 1.0 C19 A:KUY401 4.1 51.7 1.0 N7 A:KUY401 4.2 46.1 1.0 N24 A:KUY401 4.5 48.0 1.0 CD1 A:LEU174 4.5 55.0 1.0 O A:HOH545 4.6 62.6 1.0 S12 A:KUY401 4.6 48.7 1.0 CG A:LEU174 4.6 51.4 1.0 C8 A:KUY401 4.6 47.0 1.0 F21 A:KUY401 4.8 57.0 1.0 C32 A:KUY401 4.8 50.2 1.0 C26 A:KUY401 4.8 46.1 1.0 C11 A:KUY401 4.9 46.5 1.0 CB A:ASP128 5.0 55.2 1.0

J.M.Murray, X.Wang. Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (Gdc-0339) For the Treatment of Multiple Myeloma To Be Published.