Fluorine in PDB 7uys: Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16

All present enzymatic activity of Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16:
2.7.10.2;

The structure of Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16, PDB code: 7uys was solved by A.V.Toms, S.Leit, J.R.Greenwood, S.Mondal, S.Carriero, M.Dahlgren, G.C.Harriman, J.J.Kennedy-Smith, R.Kapeller, J.P.Lawson, D.L.Romero, M.Shelley, R.T.Wester, W.Westlin, J.J.Mc Elwee, W.Miao, S.D.Edmondson, C.E.Massee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.59 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.006, 74.026, 105.457, 90, 90, 90
R / Rfree (%)	22.8 / 27.2

The binding sites of Fluorine atom in the Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16 (pdb code 7uys). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16, PDB code: 7uys:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:50.2 occ:1.00 F22 A:OVC1201 0.0 50.2 1.0 C21 A:OVC1201 1.3 53.1 1.0 C23 A:OVC1201 2.4 53.0 1.0 C20 A:OVC1201 2.4 50.7 1.0 C12 A:OVC1201 2.8 48.3 1.0 N11 A:OVC1201 2.9 51.4 1.0 N A:GLY904 3.3 64.1 1.0 CA A:GLY904 3.3 66.5 1.0 CB A:VAL911 3.4 47.4 1.0 C A:LEU903 3.6 64.5 1.0 CG2 A:VAL911 3.6 47.5 1.0 O A:HOH1348 3.6 45.5 1.0 C24 A:OVC1201 3.6 55.7 1.0 C26 A:OVC1201 3.7 54.5 1.0 C A:GLY904 3.7 64.7 1.0 O A:LEU903 3.8 66.2 1.0 N13 A:OVC1201 3.9 47.5 1.0 CG1 A:VAL911 4.0 46.4 1.0 C10 A:OVC1201 4.0 48.1 1.0 N A:GLU905 4.1 68.9 1.0 CB A:LEU903 4.1 61.0 1.0 C25 A:OVC1201 4.1 53.7 1.0 C7 A:OVC1201 4.2 55.8 1.0 O A:GLY904 4.3 61.9 1.0 CA A:LEU903 4.5 64.2 1.0 CA A:VAL911 4.7 49.3 1.0 O A:VAL911 4.8 49.8 1.0 N9 A:OVC1201 4.8 48.9 1.0 C14 A:OVC1201 4.8 46.5 1.0 O A:HOH1332 4.8 47.1 1.0 F27 A:OVC1201 4.8 49.6 1.0 C19 A:OVC1201 4.9 47.3 1.0 N A:VAL911 4.9 51.0 1.0 C6 A:OVC1201 4.9 49.8 1.0 C A:GLU905 5.0 68.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of TYK2 Kinase Domain in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:49.6 occ:1.00 F27 A:OVC1201 0.0 49.6 1.0 C26 A:OVC1201 1.4 54.5 1.0 C25 A:OVC1201 2.4 53.7 1.0 C20 A:OVC1201 2.4 50.7 1.0 C12 A:OVC1201 2.9 48.3 1.0 N13 A:OVC1201 2.9 47.5 1.0 CD2 A:LEU1030 3.5 44.6 1.0 C24 A:OVC1201 3.6 55.7 1.0 C21 A:OVC1201 3.7 53.1 1.0 O A:HOH1345 3.8 51.7 1.0 CD1 A:LEU1030 3.9 43.4 1.0 N11 A:OVC1201 3.9 51.4 1.0 CG A:LEU1030 3.9 42.4 1.0 C14 A:OVC1201 4.0 46.5 1.0 N A:ASP1041 4.1 49.9 1.0 O A:ARG1027 4.1 35.5 1.0 C23 A:OVC1201 4.2 53.0 1.0 CB A:ASP1041 4.2 48.5 1.0 OD1 A:ASN1028 4.3 37.9 1.0 CA A:GLY1040 4.3 48.8 1.0 O A:HOH1319 4.3 44.0 1.0 C A:GLY1040 4.3 50.6 1.0 CA A:ASN1028 4.4 36.3 1.0 O A:HOH1348 4.5 45.5 1.0 O A:HOH1332 4.7 47.1 1.0 CA A:ASP1041 4.7 50.9 1.0 F22 A:OVC1201 4.8 50.2 1.0 C10 A:OVC1201 4.8 48.1 1.0 C A:ASN1028 4.8 34.0 1.0 C19 A:OVC1201 4.9 47.3 1.0 O A:ASN1028 4.9 36.5 1.0 C15 A:OVC1201 4.9 50.7 1.0

S.Leit, J.R.Greenwood, S.Mondal, S.Carriero, M.Dahlgren, G.C.Harriman, J.J.Kennedy-Smith, R.Kapeller, J.P.Lawson, D.L.Romero, A.V.Toms, M.Shelley, R.T.Wester, W.Westlin, J.J.Mcelwee, W.Miao, S.D.Edmondson, C.E.Masse. Potent and Selective TYK2-JH1 Inhibitors Highly Efficacious in Rodent Model of Psoriasis. Bioorg.Med.Chem.Lett. V. 73 28891 2022.
ISSN: ESSN 1464-3405
PubMed: 35842205
DOI: 10.1016/J.BMCL.2022.128891