Fluorine in PDB 5uiu: Crystal Structure of IRAK4 in Complex with Compound 30

All present enzymatic activity of Crystal Structure of IRAK4 in Complex with Compound 30:
2.7.11.1;

The structure of Crystal Structure of IRAK4 in Complex with Compound 30, PDB code: 5uiu was solved by S.Han, J.S.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.49 / 2.02
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	89.940, 118.460, 138.840, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 20.4

The binding sites of Fluorine atom in the Crystal Structure of IRAK4 in Complex with Compound 30 (pdb code 5uiu). 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 IRAK4 in Complex with Compound 30, PDB code: 5uiu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of IRAK4 in Complex with Compound 30


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 IRAK4 in Complex with Compound 30 within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:46.5 occ:1.00 F1 A:8CG4000 0.0 46.5 1.0 C6 A:8CG4000 1.3 37.5 1.0 H3 A:8CG4000 2.0 38.0 0.0 C5 A:8CG4000 2.3 32.2 1.0 C3 A:8CG4000 2.4 35.2 1.0 H5 A:8CG4000 2.5 32.8 0.0 H8 A:8CG4000 2.6 34.2 0.0 H12 A:8CG4000 2.6 30.4 0.0 C2 A:8CG4000 2.8 34.2 1.0 O1 A:8CG4000 2.9 29.8 1.0 H18 A:8CG4000 3.0 31.2 0.0 C1 A:8CG4000 3.1 32.5 1.0 CG2 A:VAL200 3.2 36.5 1.0 H1 A:8CG4000 3.3 35.5 0.0 O2 A:8CG4000 3.3 30.1 1.0 N1 A:8CG4000 3.3 31.2 1.0 C4 A:8CG4000 3.3 31.0 1.0 CD A:LYS213 3.3 44.5 1.0 O A:HOH4149 3.4 34.3 1.0 H19 A:8CG4000 3.6 30.2 0.0 C10 A:8CG4000 3.7 30.2 1.0 C18 A:8CG4000 3.8 30.8 1.0 H4 A:8CG4000 3.8 32.8 0.0 H7 A:8CG4000 3.8 34.2 0.0 H6 A:8CG4000 3.9 33.2 0.0 C7 A:8CG4000 3.9 30.2 1.0 H9 A:8CG4000 4.2 30.9 0.0 NZ A:LYS213 4.2 41.8 1.0 C8 A:8CG4000 4.3 28.8 1.0 CG A:LYS213 4.3 41.3 1.0 H2 A:8CG4000 4.4 31.0 0.0 CE A:LYS213 4.4 42.0 1.0 C9 A:8CG4000 4.4 29.7 1.0 H11 A:8CG4000 4.4 30.6 0.0 O A:HOH4164 4.5 53.6 1.0 H20 A:8CG4000 4.6 31.3 0.0 C11 A:8CG4000 4.6 32.2 1.0 CB A:VAL200 4.6 37.3 1.0 O4 A:8CG4000 4.7 33.0 1.0 O A:HOH4102 4.8 42.9 1.0 H10 A:8CG4000 4.9 29.7 0.0 CB A:LYS213 4.9 33.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of IRAK4 in Complex with Compound 30


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 IRAK4 in Complex with Compound 30 within 5.0Å range: probe atom residue distance (Å) B Occ B:F4000 b:45.5 occ:1.00 F1 B:8CG4000 0.0 45.5 1.0 C6 B:8CG4000 1.3 35.2 1.0 H3 B:8CG4000 2.0 35.7 0.0 C5 B:8CG4000 2.3 31.6 1.0 C3 B:8CG4000 2.4 34.0 1.0 H5 B:8CG4000 2.6 32.1 0.0 H8 B:8CG4000 2.6 32.3 0.0 H12 B:8CG4000 2.6 27.5 0.0 C2 B:8CG4000 2.8 32.4 1.0 O1 B:8CG4000 2.9 30.6 1.0 H18 B:8CG4000 3.0 29.8 0.0 CG2 B:VAL200 3.1 37.9 1.0 C1 B:8CG4000 3.1 32.1 1.0 O2 B:8CG4000 3.2 31.8 1.0 H1 B:8CG4000 3.3 34.3 0.0 N1 B:8CG4000 3.3 31.1 1.0 C4 B:8CG4000 3.3 31.2 1.0 CD B:LYS213 3.4 46.1 1.0 O B:HOH4175 3.5 33.1 1.0 H19 B:8CG4000 3.6 28.4 0.0 C10 B:8CG4000 3.7 27.2 1.0 C18 B:8CG4000 3.8 29.0 1.0 H4 B:8CG4000 3.8 32.5 0.0 H7 B:8CG4000 3.8 32.6 0.0 H6 B:8CG4000 3.9 33.0 0.0 C7 B:8CG4000 3.9 31.6 1.0 H9 B:8CG4000 4.2 30.5 0.0 NZ B:LYS213 4.2 43.4 1.0 C8 B:8CG4000 4.3 29.4 1.0 CG B:LYS213 4.3 40.8 1.0 O B:HOH4122 4.3 46.6 1.0 H2 B:8CG4000 4.4 31.2 0.0 CE B:LYS213 4.4 43.5 1.0 H11 B:8CG4000 4.4 32.4 0.0 C9 B:8CG4000 4.4 29.1 1.0 CB B:VAL200 4.5 38.4 1.0 H20 B:8CG4000 4.6 29.3 0.0 C11 B:8CG4000 4.6 28.8 1.0 O4 B:8CG4000 4.7 28.9 1.0 OD2 B:ASP329 4.7 49.3 1.0 H10 B:8CG4000 4.9 30.9 0.0 CB B:LYS213 4.9 34.3 1.0

K.L.Lee, C.M.Ambler, D.R.Anderson, B.P.Boscoe, A.G.Bree, J.I.Brodfuehrer, J.S.Chang, C.Choi, S.Chung, K.J.Curran, J.E.Day, C.M.Dehnhardt, K.Dower, S.E.Drozda, R.K.Frisbie, L.K.Gavrin, J.A.Goldberg, S.Han, M.Hegen, D.Hepworth, H.R.Hope, S.Kamtekar, I.C.Kilty, A.Lee, L.L.Lin, F.E.Lovering, M.D.Lowe, J.P.Mathias, H.M.Morgan, E.A.Murphy, N.Papaioannou, A.Patny, B.S.Pierce, V.R.Rao, E.Saiah, I.J.Samardjiev, B.M.Samas, M.W.H.Shen, J.H.Shin, H.H.Soutter, J.W.Strohbach, P.T.Symanowicz, J.R.Thomason, J.D.Trzupek, R.Vargas, F.Vincent, J.Yan, C.W.Zapf, S.W.Wright. Discovery of Clinical Candidate 1-{[(2S,3S,4S) -3-Ethyl-4-Fluoro-5-Oxopyrrolidin-2-Yl]Methoxy}-7-Methoxyiso Quinoline-6-Carboxamide (Pf-06650833), A Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), By Fragment-Based Drug Design. J. Med. Chem. V. 60 5521 2017.
ISSN: ISSN 1520-4804
PubMed: 28498658
DOI: 10.1021/ACS.JMEDCHEM.7B00231