Fluorine in PDB 4yp8: IRAK4-Inhibitor Co-Structure

All present enzymatic activity of IRAK4-Inhibitor Co-Structure:
2.7.11.1;

The structure of IRAK4-Inhibitor Co-Structure, PDB code: 4yp8 was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.27 / 2.64
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.010, 138.190, 88.080, 90.00, 124.72, 90.00
R / Rfree (%)	19.2 / 21.9

The binding sites of Fluorine atom in the IRAK4-Inhibitor Co-Structure (pdb code 4yp8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the IRAK4-Inhibitor Co-Structure, PDB code: 4yp8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the IRAK4-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of IRAK4-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:79.5 occ:1.00 F33 A:4GF501 0.0 79.5 1.0 C28 A:4GF501 1.3 77.6 1.0 C29 A:4GF501 2.3 76.7 1.0 C27 A:4GF501 2.4 76.7 1.0 N17 A:4GF501 2.8 69.6 1.0 N A:SER269 3.0 43.4 1.0 CD2 A:LEU318 3.1 53.6 1.0 C A:GLY268 3.1 47.0 1.0 C13 A:4GF501 3.3 65.1 1.0 CA A:GLY268 3.4 44.0 1.0 N01 A:4GF501 3.4 60.7 1.0 CB A:SER269 3.5 44.0 1.0 C30 A:4GF501 3.6 77.3 1.0 C32 A:4GF501 3.6 80.3 1.0 N16 A:4GF501 3.7 67.3 1.0 CA A:SER269 3.7 42.7 1.0 O A:GLY268 3.8 47.1 1.0 C31 A:4GF501 4.1 80.7 1.0 N09 A:4GF501 4.2 59.1 1.0 OG A:SER269 4.2 50.5 1.0 C14 A:4GF501 4.3 65.8 1.0 CG A:LEU318 4.4 50.0 1.0 C15 A:4GF501 4.4 69.0 1.0 C02 A:4GF501 4.4 59.8 1.0 CD1 A:LEU318 4.6 50.7 1.0 OD2 A:ASP272 4.7 71.1 1.0 C08 A:4GF501 4.7 57.9 1.0 N A:GLY268 4.8 45.8 1.0 C04 A:4GF501 4.8 58.1 1.0 C34 A:4GF501 4.9 74.4 1.0 CB A:LEU318 4.9 44.3 1.0 C10 A:4GF501 5.0 58.5 1.0

Fluorine binding site 2 out of 4 in the IRAK4-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of IRAK4-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:79.8 occ:1.00 F33 B:4GF501 0.0 79.8 1.0 C28 B:4GF501 1.3 78.5 1.0 C29 B:4GF501 2.3 79.5 1.0 C27 B:4GF501 2.4 75.5 1.0 N B:SER269 2.8 42.1 1.0 N17 B:4GF501 2.8 69.2 1.0 C B:GLY268 3.1 45.0 1.0 CA B:GLY268 3.2 42.0 1.0 CD2 B:LEU318 3.3 40.8 1.0 C13 B:4GF501 3.4 62.0 1.0 CB B:SER269 3.4 42.0 1.0 CA B:SER269 3.5 40.8 1.0 N01 B:4GF501 3.6 61.4 1.0 N16 B:4GF501 3.6 70.3 1.0 C30 B:4GF501 3.6 81.8 1.0 C32 B:4GF501 3.6 77.9 1.0 O B:GLY268 3.9 44.0 1.0 OG B:SER269 4.1 52.0 1.0 C31 B:4GF501 4.1 80.5 1.0 N09 B:4GF501 4.2 66.6 1.0 C14 B:4GF501 4.3 59.5 1.0 C15 B:4GF501 4.4 66.5 1.0 C02 B:4GF501 4.4 63.3 1.0 CG B:LEU318 4.6 42.9 1.0 N B:GLY268 4.6 43.6 1.0 O B:HOH606 4.7 48.7 1.0 OD2 B:ASP272 4.7 68.1 1.0 C08 B:4GF501 4.7 66.2 1.0 CD1 B:LEU318 4.8 43.0 1.0 C04 B:4GF501 4.8 65.2 1.0 C34 B:4GF501 4.9 83.8 1.0 C B:SER269 5.0 45.8 1.0

Fluorine binding site 3 out of 4 in the IRAK4-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of IRAK4-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:62.4 occ:1.00 F33 C:4GF501 0.0 62.4 1.0 C28 C:4GF501 1.4 63.2 1.0 C29 C:4GF501 2.3 63.0 1.0 C27 C:4GF501 2.4 63.1 1.0 N17 C:4GF501 2.8 58.4 1.0 N C:SER269 3.0 36.1 1.0 C C:GLY268 3.3 38.8 1.0 CA C:GLY268 3.4 35.3 1.0 CD2 C:LEU318 3.4 36.2 1.0 C13 C:4GF501 3.5 53.8 1.0 CB C:SER269 3.5 34.5 1.0 N16 C:4GF501 3.6 59.2 1.0 O C:HOH621 3.6 35.4 1.0 C30 C:4GF501 3.6 65.8 1.0 C32 C:4GF501 3.6 62.7 1.0 N01 C:4GF501 3.7 50.7 1.0 CA C:SER269 3.8 34.9 1.0 O C:GLY268 4.0 38.5 1.0 N09 C:4GF501 4.0 52.4 1.0 C31 C:4GF501 4.1 63.9 1.0 OG C:SER269 4.2 40.3 1.0 C15 C:4GF501 4.4 55.0 1.0 C14 C:4GF501 4.5 51.9 1.0 C02 C:4GF501 4.6 50.8 1.0 O C:HOH615 4.7 56.7 1.0 CG C:LEU318 4.7 35.8 1.0 OD2 C:ASP272 4.7 63.3 1.0 C08 C:4GF501 4.8 51.4 1.0 C10 C:4GF501 4.8 48.8 1.0 N C:GLY268 4.8 36.9 1.0 C34 C:4GF501 4.9 69.2 1.0 CD1 C:LEU318 5.0 35.4 1.0 C04 C:4GF501 5.0 49.4 1.0

Fluorine binding site 4 out of 4 in the IRAK4-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of IRAK4-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:62.4 occ:1.00 F33 D:4GF501 0.0 62.4 1.0 C28 D:4GF501 1.4 62.4 1.0 C29 D:4GF501 2.3 62.7 1.0 C27 D:4GF501 2.4 61.5 1.0 N17 D:4GF501 2.8 60.5 1.0 N D:SER269 3.0 38.2 1.0 CD2 D:LEU318 3.1 48.0 1.0 C D:GLY268 3.1 40.7 1.0 C13 D:4GF501 3.3 59.5 1.0 N01 D:4GF501 3.3 59.5 1.0 CA D:GLY268 3.3 37.6 1.0 CB D:SER269 3.5 40.1 1.0 C30 D:4GF501 3.6 64.1 1.0 C32 D:4GF501 3.6 62.9 1.0 CA D:SER269 3.7 37.6 1.0 N16 D:4GF501 3.7 61.5 1.0 O D:GLY268 3.8 40.9 1.0 N09 D:4GF501 3.8 54.4 1.0 C31 D:4GF501 4.1 65.0 1.0 C02 D:4GF501 4.2 59.2 1.0 C14 D:4GF501 4.3 57.8 1.0 OG D:SER269 4.3 47.7 1.0 CG D:LEU318 4.4 46.8 1.0 C08 D:4GF501 4.4 53.7 1.0 C15 D:4GF501 4.5 58.3 1.0 C04 D:4GF501 4.6 55.0 1.0 C10 D:4GF501 4.6 55.1 1.0 CD1 D:LEU318 4.6 46.4 1.0 N D:GLY268 4.7 38.6 1.0 CB D:LEU318 4.8 42.8 1.0 C34 D:4GF501 4.9 62.9 1.0 O03 D:4GF501 5.0 59.9 1.0

W.T.Mcelroy, Z.Tan, G.Ho, S.Paniwal, G.Li, W.M.Seganish, D.Tulshian, J.Tata, T.O.Fischmann, C.Sondey, H.Bian, L.Bober, J.Jackson, C.Garlisi, K.Devito, J.Fossetta, D.Lundell, X.Niu. Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in A Rodent Model of Inflammation Acs Med.Chem.Lett. 2015.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.5B00106