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

Enzymatic activity of IRAK4-Inhibitor Co-Structure

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

Protein crystallography data

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

Fluorine Binding Sites:

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 4yp8

Go back to Fluorine Binding Sites List in 4yp8
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 4yp8

Go back to Fluorine Binding Sites List in 4yp8
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 4yp8

Go back to Fluorine Binding Sites List in 4yp8
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 4yp8

Go back to Fluorine Binding Sites List in 4yp8
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

Reference:

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
Page generated: Sun Dec 13 12:16:12 2020

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