Fluorine in PDB 6n78: Structure of the Human JAK1 Kinase Domain with Compound 21

All present enzymatic activity of Structure of the Human JAK1 Kinase Domain with Compound 21:
2.7.10.2;

The structure of Structure of the Human JAK1 Kinase Domain with Compound 21, PDB code: 6n78 was solved by P.J.Lupardus, D.Brown, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.45 / 1.83
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	171.910, 43.150, 45.450, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 26.1

The structure of Structure of the Human JAK1 Kinase Domain with Compound 21 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Structure of the Human JAK1 Kinase Domain with Compound 21 (pdb code 6n78). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the Human JAK1 Kinase Domain with Compound 21, PDB code: 6n78:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of the Human JAK1 Kinase Domain with Compound 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Human JAK1 Kinase Domain with Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:25.1 occ:1.00 F1 A:KEP1201 0.0 25.1 1.0 C10 A:KEP1201 1.3 25.0 1.0 F A:KEP1201 2.1 22.8 1.0 O A:KEP1201 2.2 21.1 1.0 C9 A:KEP1201 3.1 22.8 1.0 C8 A:KEP1201 3.2 23.1 1.0 C A:GLY1020 3.3 19.1 1.0 O A:GLY1020 3.4 17.3 1.0 CA A:GLY1020 3.6 16.8 1.0 CA A:ASN1008 3.7 20.3 1.0 N A:ASP1021 3.8 18.6 1.0 CB A:ASP1021 3.8 18.4 1.0 C A:ASN1008 3.9 22.0 1.0 O A:ASN1008 3.9 22.2 1.0 CG A:LEU1010 4.0 21.6 1.0 O A:ARG1007 4.0 19.4 1.0 OD1 A:ASN1008 4.1 23.3 1.0 CD2 A:LEU1010 4.2 20.3 1.0 N A:GLY1020 4.3 17.2 1.0 CA A:ASP1021 4.4 17.6 1.0 C4 A:KEP1201 4.4 23.3 1.0 CD1 A:LEU1010 4.4 22.5 1.0 N5 A:KEP1201 4.4 21.2 1.0 CB A:ASN1008 4.5 18.4 1.0 C15 A:KEP1201 4.5 20.5 1.0 N A:VAL1009 4.5 17.1 1.0 C7 A:KEP1201 4.6 23.0 1.0 N A:ASN1008 4.7 19.6 1.0 CG A:ASN1008 4.7 26.5 1.0 C A:ARG1007 4.8 21.3 1.0 CG A:ASP1021 4.9 23.3 1.0 N2 A:KEP1201 4.9 20.5 1.0 C3 A:KEP1201 5.0 21.1 1.0 O A:HOH1321 5.0 22.2 1.0

Fluorine binding site 2 out of 2 in the Structure of the Human JAK1 Kinase Domain with Compound 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Human JAK1 Kinase Domain with Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:22.8 occ:1.00 F A:KEP1201 0.0 22.8 1.0 C10 A:KEP1201 1.3 25.0 1.0 F1 A:KEP1201 2.1 25.1 1.0 O A:KEP1201 2.3 21.1 1.0 O A:ARG1007 3.0 19.4 1.0 CD2 A:LEU1010 3.3 20.3 1.0 CB A:SER963 3.4 21.3 1.0 C9 A:KEP1201 3.5 22.8 1.0 CG A:LEU1010 3.6 21.6 1.0 C A:ARG1007 3.9 21.3 1.0 CA A:ASN1008 3.9 20.3 1.0 C A:ASN1008 4.0 22.0 1.0 N A:VAL1009 4.0 17.1 1.0 O A:VAL1009 4.1 21.3 1.0 CA A:SER963 4.1 20.1 1.0 C A:VAL1009 4.2 20.4 1.0 C2 A:KEP1201 4.2 21.8 1.0 C3 A:KEP1201 4.3 21.1 1.0 N2 A:KEP1201 4.3 20.5 1.0 N A:ASN1008 4.3 19.6 1.0 C4 A:KEP1201 4.3 23.3 1.0 O A:HOH1346 4.3 25.4 1.0 C8 A:KEP1201 4.3 23.1 1.0 N A:LEU1010 4.4 16.2 1.0 O A:ASN1008 4.5 22.2 1.0 N A:SER963 4.6 20.7 1.0 CD1 A:LEU1010 4.6 22.5 1.0 OG A:SER963 4.6 29.9 1.0 CA A:LEU1010 4.7 16.5 1.0 CB A:LEU1010 4.7 16.5 1.0 CA A:VAL1009 4.8 15.7 1.0 C1 A:KEP1201 4.9 22.9 1.0 N1 A:KEP1201 4.9 22.5 1.0 N5 A:KEP1201 4.9 21.2 1.0 OD1 A:ASN1008 4.9 23.3 1.0 C11 A:KEP1201 5.0 20.9 1.0

M.Zak, E.J.Hanan, P.Lupardus, D.G.Brown, C.Robinson, M.Siu, J.P.Lyssikatos, F.A.Romero, G.Zhao, T.Kellar, R.Mendonca, N.C.Ray, S.C.Goodacre, P.H.Crackett, N.Mclean, C.A.Hurley, P.W.Yuen, Y.X.Cheng, X.Liu, M.Liimatta, P.B.Kohli, J.Nonomiya, G.Salmon, G.Buckley, J.Lloyd, P.Gibbons, N.Ghilardi, J.R.Kenny, A.Johnson. Discovery of A Class of Highly Potent Janus Kinase 1/2 (JAK1/2) Inhibitors Demonstrating Effective Cell-Based Blockade of Il-13 Signaling. Bioorg.Med.Chem.Lett. V. 29 1522 2019.
ISSN: ESSN 1464-3405
PubMed: 30981576
DOI: 10.1016/J.BMCL.2019.04.008