Fluorine in PDB 6uya: Crystal Structure of Compound 19 Bound to IRAK4

All present enzymatic activity of Crystal Structure of Compound 19 Bound to IRAK4:
2.7.11.1;

The structure of Crystal Structure of Compound 19 Bound to IRAK4, PDB code: 6uya was solved by J.R.Kiefer, M.C.Bryan, P.J.Lupardus, A.A.Zarrin, N.S.Rajapaksa, A.Gobbi, J.Drobnick, A.Kolesnikov, J.Liang, S.Do, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.48 / 1.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	140.882, 140.175, 87.559, 90.00, 123.20, 90.00
R / Rfree (%)	18.1 / 20.7

The binding sites of Fluorine atom in the Crystal Structure of Compound 19 Bound to IRAK4 (pdb code 6uya). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Compound 19 Bound to IRAK4, PDB code: 6uya:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Compound 19 Bound to IRAK4


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 Compound 19 Bound to IRAK4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:19.8 occ:1.00 F35 A:QL7501 0.0 19.8 1.0 C4 A:QL7501 1.4 18.9 1.0 C6 A:QL7501 2.4 18.7 1.0 C2 A:QL7501 2.4 21.1 1.0 N7 A:QL7501 2.6 19.6 1.0 C1 A:QL7501 2.9 17.6 1.0 O36 A:QL7501 2.9 24.6 1.0 NH2 A:ARG273 3.0 15.1 1.0 C15 A:QL7501 3.0 16.9 1.0 O16 A:QL7501 3.2 18.1 1.0 C A:ASN267 3.5 18.0 1.0 C8 A:QL7501 3.5 17.8 1.0 N A:GLY268 3.6 15.0 1.0 CZ A:ARG273 3.6 19.2 1.0 O A:ASN267 3.6 17.7 1.0 O A:HOH677 3.7 26.9 1.0 O A:HOH648 3.7 18.7 1.0 C3 A:QL7501 3.8 17.8 1.0 CA A:GLY268 3.8 14.4 1.0 O A:PRO266 3.9 17.9 1.0 NH1 A:ARG273 4.0 17.3 1.0 CA A:ASN267 4.0 13.9 1.0 C14 A:QL7501 4.0 15.7 1.0 C9 A:QL7501 4.3 16.5 1.0 NE A:ARG273 4.4 16.2 1.0 C A:PRO266 4.6 18.8 1.0 N A:ASN267 4.7 14.6 1.0 CD A:ARG273 4.8 17.8 1.0 C A:GLY268 5.0 17.5 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Compound 19 Bound to IRAK4


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 Compound 19 Bound to IRAK4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:18.7 occ:1.00 F35 B:QL7502 0.0 18.7 1.0 C4 B:QL7502 1.4 17.5 1.0 C6 B:QL7502 2.4 17.5 1.0 C2 B:QL7502 2.4 21.4 1.0 N7 B:QL7502 2.7 15.6 1.0 O36 B:QL7502 2.8 24.8 1.0 C1 B:QL7502 2.9 18.7 1.0 NH2 B:ARG273 2.9 15.9 1.0 C15 B:QL7502 3.1 17.1 1.0 O16 B:QL7502 3.2 18.2 1.0 C B:ASN267 3.5 17.7 1.0 CZ B:ARG273 3.5 21.1 1.0 C8 B:QL7502 3.6 14.7 1.0 N B:GLY268 3.6 15.7 1.0 O B:ASN267 3.6 16.3 1.0 O B:HOH688 3.7 25.0 1.0 O B:HOH697 3.7 17.7 1.0 C3 B:QL7502 3.7 16.9 1.0 CA B:GLY268 3.8 14.7 1.0 NH1 B:ARG273 3.9 17.6 1.0 CA B:ASN267 4.0 14.3 1.0 O B:PRO266 4.0 17.8 1.0 C14 B:QL7502 4.1 16.8 1.0 C9 B:QL7502 4.3 14.4 1.0 NE B:ARG273 4.3 15.4 1.0 C B:PRO266 4.7 18.6 1.0 N B:ASN267 4.7 15.4 1.0 CD B:ARG273 4.8 16.4 1.0 C B:GLY268 5.0 17.4 1.0 O B:HOH604 5.0 35.2 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Compound 19 Bound to IRAK4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Compound 19 Bound to IRAK4 within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:20.3 occ:1.00 F35 C:QL7501 0.0 20.3 1.0 C4 C:QL7501 1.4 22.0 1.0 C6 C:QL7501 2.4 20.0 1.0 C2 C:QL7501 2.4 23.1 1.0 N7 C:QL7501 2.7 20.3 1.0 C1 C:QL7501 2.9 19.4 1.0 C3 C:QL7501 2.9 18.9 1.0 NH2 C:ARG273 3.0 15.1 1.0 C15 C:QL7501 3.1 22.4 1.0 O16 C:QL7501 3.2 23.2 1.0 O C:HOH652 3.4 31.6 1.0 N C:GLY268 3.5 15.6 1.0 C C:ASN267 3.5 18.7 1.0 CZ C:ARG273 3.6 24.4 1.0 C8 C:QL7501 3.6 19.9 1.0 O36 C:QL7501 3.7 29.9 1.0 O C:ASN267 3.7 17.6 1.0 O C:HOH617 3.8 18.8 1.0 CA C:GLY268 3.8 13.5 1.0 O C:PRO266 3.9 20.1 1.0 NH1 C:ARG273 3.9 22.9 1.0 CA C:ASN267 4.0 16.6 1.0 C14 C:QL7501 4.1 17.9 1.0 C9 C:QL7501 4.3 18.4 1.0 NE C:ARG273 4.4 18.6 1.0 C C:PRO266 4.6 20.4 1.0 N C:ASN267 4.7 16.3 1.0 CD C:ARG273 4.9 17.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Compound 19 Bound to IRAK4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Compound 19 Bound to IRAK4 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:22.8 occ:1.00 F35 D:QL7501 0.0 22.8 1.0 C4 D:QL7501 1.4 23.3 1.0 C6 D:QL7501 2.4 21.6 1.0 C2 D:QL7501 2.4 25.2 1.0 N7 D:QL7501 2.7 22.4 1.0 C3 D:QL7501 2.9 21.2 1.0 C1 D:QL7501 2.9 22.7 1.0 NH2 D:ARG273 3.0 18.4 1.0 C15 D:QL7501 3.0 21.1 1.0 O16 D:QL7501 3.1 23.8 1.0 C D:ASN267 3.5 18.4 1.0 O D:HOH678 3.6 31.5 1.0 C8 D:QL7501 3.6 22.0 1.0 N D:GLY268 3.6 16.8 1.0 CZ D:ARG273 3.6 26.9 1.0 O36 D:QL7501 3.7 30.6 1.0 O D:ASN267 3.7 18.3 1.0 O D:HOH619 3.8 22.7 1.0 CA D:GLY268 3.9 16.1 1.0 O D:PRO266 3.9 23.2 1.0 CA D:ASN267 4.0 15.7 1.0 NH1 D:ARG273 4.0 22.2 1.0 C14 D:QL7501 4.1 20.9 1.0 C9 D:QL7501 4.3 21.3 1.0 NE D:ARG273 4.4 16.1 1.0 C D:PRO266 4.6 22.4 1.0 N D:ASN267 4.7 16.7 1.0 CD D:ARG273 4.8 18.3 1.0

N.S.Rajapaksa, A.Gobbi, J.Drobnick, S.Do, A.Kolesnikov, J.Liang, P.J.Lupardus, A.A.Zarrin, J.R.Kiefer, M.C.Bryan. Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity To Be Published.