Fluorine in PDB 5e1e: Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution

All present enzymatic activity of Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution:
2.7.10.2;

The structure of Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution, PDB code: 5e1e was solved by A.D.Ferguson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.73 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.095, 88.708, 174.928, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 26.8

The structure of Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution (pdb code 5e1e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution, PDB code: 5e1e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:33.0 occ:1.00 F11 A:5JG1202 0.0 33.0 1.0 C6 A:5JG1202 1.3 33.2 1.0 C7 A:5JG1202 2.3 30.5 1.0 C5 A:5JG1202 2.4 34.7 1.0 N13 A:5JG1202 2.7 34.5 1.0 O A:LEU959 2.7 24.0 1.0 C12 A:5JG1202 2.8 34.6 1.0 O A:PRO960 3.1 24.7 1.0 N A:GLY962 3.2 23.1 1.0 C A:PRO960 3.3 25.2 1.0 CA A:GLY962 3.4 23.4 1.0 CE1 A:PHE958 3.5 19.7 1.0 CA A:PRO960 3.5 23.4 1.0 C8 A:5JG1202 3.6 33.6 1.0 C4 A:5JG1202 3.6 35.3 1.0 CZ A:PHE958 3.7 19.7 1.0 C A:LEU959 3.7 27.1 1.0 O A:HOH1350 3.9 29.7 1.0 N A:SER961 4.0 24.0 1.0 C14 A:5JG1202 4.1 32.0 1.0 C A:SER961 4.1 28.1 1.0 C3 A:5JG1202 4.1 36.9 1.0 N A:PRO960 4.1 24.4 1.0 N16 A:5JG1202 4.2 31.9 1.0 CD1 A:PHE958 4.5 19.8 1.0 NH2 A:ARG879 4.5 24.6 0.6 CD2 A:LEU881 4.6 31.0 1.0 CA A:SER961 4.6 23.9 1.0 C15 A:5JG1202 4.7 29.9 1.0 C A:GLY962 4.8 28.4 1.0 O9 A:5JG1202 4.8 37.4 1.0 CE2 A:PHE958 4.8 22.8 1.0 O A:SER961 4.9 30.4 1.0 CB A:PRO960 4.9 24.7 1.0 N20 A:5JG1202 4.9 27.9 1.0

Fluorine binding site 2 out of 2 in the Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human JAK1 Kinase in Complex with Compound 30 at 2.30 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:32.8 occ:1.00 F11 B:5JG1201 0.0 32.8 1.0 C6 B:5JG1201 1.4 32.7 1.0 C7 B:5JG1201 2.3 32.0 1.0 C5 B:5JG1201 2.4 32.0 1.0 N13 B:5JG1201 2.7 27.6 1.0 O B:LEU959 2.7 25.1 1.0 C12 B:5JG1201 2.8 29.3 1.0 CE1 B:PHE958 3.2 22.9 1.0 O B:PRO960 3.2 26.5 1.0 N B:GLY962 3.3 26.1 1.0 C B:PRO960 3.3 26.7 1.0 CZ B:PHE958 3.4 23.1 1.0 CA B:PRO960 3.4 22.4 1.0 CA B:GLY962 3.5 24.9 1.0 C8 B:5JG1201 3.6 35.0 1.0 C4 B:5JG1201 3.6 33.9 1.0 C B:LEU959 3.7 26.0 1.0 O B:HOH1341 3.9 34.0 1.0 C14 B:5JG1201 4.0 27.4 1.0 N B:PRO960 4.0 22.3 1.0 N B:SER961 4.1 30.3 1.0 C3 B:5JG1201 4.1 33.8 1.0 N16 B:5JG1201 4.2 27.6 1.0 CD1 B:PHE958 4.2 22.9 1.0 C B:SER961 4.2 31.3 1.0 CE2 B:PHE958 4.5 25.0 1.0 CD2 B:LEU881 4.6 32.9 1.0 C15 B:5JG1201 4.7 26.9 1.0 CA B:SER961 4.8 28.8 1.0 O9 B:5JG1201 4.8 43.0 1.0 CB B:PRO960 4.8 24.0 1.0 O B:HOH1340 4.8 46.3 1.0 N20 B:5JG1201 4.9 24.9 1.0 C B:GLY962 4.9 28.0 1.0 CA B:LEU959 5.0 23.0 1.0

M.M.Vasbinder, M.Alimzhanov, M.Augustin, G.Bebernitz, K.Bell, C.Chuaqui, T.Deegan, A.D.Ferguson, K.Goodwin, D.Huszar, A.Kawatkar, S.Kawatkar, J.Read, J.Shi, S.Steinbacher, H.Steuber, Q.Su, D.Toader, H.Wang, R.Woessner, A.Wu, M.Ye, M.Zinda. Identification of Azabenzimidazoles As Potent JAK1 Selective Inhibitors. Bioorg.Med.Chem.Lett. V. 26 60 2016.
ISSN: ESSN 1464-3405
PubMed: 26614408
DOI: 10.1016/J.BMCL.2015.11.031