Fluorine in PDB 7qg3: IRAK4 in Complex with Inhibitor

All present enzymatic activity of IRAK4 in Complex with Inhibitor:
2.7.11.1;

The structure of IRAK4 in Complex with Inhibitor, PDB code: 7qg3 was solved by Y.Xue, A.Aagaard, G.R.Robb, S.L.Degorce, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.42 / 2.11
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	87.33, 110.71, 142.32, 90, 90, 90
R / Rfree (%)	27.2 / 30.4

The binding sites of Fluorine atom in the IRAK4 in Complex with Inhibitor (pdb code 7qg3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the IRAK4 in Complex with Inhibitor, PDB code: 7qg3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the IRAK4 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of IRAK4 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:71.3 occ:1.00 F33 A:B4U501 0.0 71.3 1.0 C23 A:B4U501 1.4 69.5 1.0 C22 A:B4U501 2.3 68.8 1.0 C20 A:B4U501 2.3 68.1 1.0 N28 A:B4U501 3.0 69.5 1.0 C9 A:B4U501 3.3 69.0 1.0 CB A:SER328 3.3 58.3 1.0 CE2 A:TYR262 3.6 77.3 1.0 CG1 A:VAL246 3.7 75.8 1.0 CD1 A:LEU318 3.7 55.7 1.0 CD2 A:TYR262 3.7 76.3 1.0 CG2 A:VAL246 3.8 76.0 1.0 CB A:VAL246 3.8 75.7 1.0 OG A:SER328 3.9 67.9 1.0 CZ A:TYR262 4.0 86.7 1.0 C10 A:B4U501 4.0 69.7 1.0 CA A:SER328 4.2 55.5 1.0 CG A:TYR262 4.3 76.1 1.0 N A:ASP329 4.4 67.6 1.0 O32 A:B4U501 4.4 72.0 1.0 C8 A:B4U501 4.5 67.9 1.0 CE1 A:TYR262 4.5 79.0 1.0 OH A:TYR262 4.6 89.2 1.0 CD1 A:TYR262 4.6 78.2 1.0 O A:HOH608 4.7 58.6 1.0 CE A:MET237 4.8 116.3 1.0 C A:SER328 4.9 63.7 1.0 CG A:LEU318 4.9 55.3 1.0

Fluorine binding site 2 out of 2 in the IRAK4 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of IRAK4 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:56.3 occ:1.00 F33 B:B4U501 0.0 56.3 1.0 C23 B:B4U501 1.4 49.5 1.0 C22 B:B4U501 2.3 45.1 1.0 C20 B:B4U501 2.3 45.4 1.0 N28 B:B4U501 2.9 42.7 1.0 CB B:SER328 3.1 46.5 1.0 C9 B:B4U501 3.2 33.4 1.0 CG2 B:VAL246 3.3 47.7 1.0 CD1 B:LEU318 3.5 43.8 1.0 OG B:SER328 3.8 45.8 1.0 CE2 B:TYR262 3.8 49.5 1.0 C10 B:B4U501 3.9 46.6 1.0 CG1 B:VAL246 3.9 47.1 1.0 CD2 B:TYR262 3.9 48.0 1.0 CB B:VAL246 3.9 47.4 1.0 O B:HOH606 4.1 48.0 1.0 CA B:SER328 4.2 45.4 1.0 CZ B:TYR262 4.2 60.5 1.0 O32 B:B4U501 4.3 50.1 1.0 C8 B:B4U501 4.4 38.8 1.0 N B:ASP329 4.4 50.5 1.0 CG B:TYR262 4.4 47.5 1.0 CE1 B:TYR262 4.7 52.2 1.0 CG B:LEU318 4.7 43.6 1.0 CD1 B:TYR262 4.7 49.8 1.0 OH B:TYR262 4.8 68.0 1.0 C B:SER328 4.8 50.5 1.0 C3 B:B4U501 4.9 46.5 1.0

I.A.Cumming, S.L.Degorce, A.Aagaard, E.L.Braybrooke, N.L.Davies, C.R.Diene, A.J.Eatherton, H.R.Felstead, S.D.Groombridge, E.M.Lenz, Y.Li, Y.Nai, S.Pearson, G.R.Robb, J.S.Scott, O.R.Steward, C.Wu, Y.Xue, L.Zhang, Y.Zhang. Identification and Optimisation of A Pyrimidopyridone Series of IRAK4 Inhibitors. Bioorg.Med.Chem. V. 63 16729 2022.
ISSN: ESSN 1464-3391
PubMed: 35439688
DOI: 10.1016/J.BMC.2022.116729