Atomistry » Fluorine » PDB 6e6j-6eog » 6ega
Atomistry »
  Fluorine »
    PDB 6e6j-6eog »
      6ega »

Fluorine in PDB 6ega: IRAK4 in Complex with A Type II Inhibitor

Enzymatic activity of IRAK4 in Complex with A Type II Inhibitor

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

Protein crystallography data

The structure of IRAK4 in Complex with A Type II Inhibitor, PDB code: 6ega was solved by L.Wang, H.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.29 / 2.51
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 84.629, 84.629, 429.041, 90.00, 90.00, 120.00
R / Rfree (%) 23 / 26.7

Other elements in 6ega:

The structure of IRAK4 in Complex with A Type II Inhibitor also contains other interesting chemical elements:

Cobalt (Co) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the IRAK4 in Complex with A Type II Inhibitor (pdb code 6ega). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the IRAK4 in Complex with A Type II Inhibitor, PDB code: 6ega:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6ega

Go back to Fluorine Binding Sites List in 6ega
Fluorine binding site 1 out of 6 in the IRAK4 in Complex with A Type II 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 A Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:85.4
occ:1.00
FAC A:J8A501 0.0 85.4 1.0
CBO A:J8A501 1.4 80.5 1.0
FAD A:J8A501 2.2 80.8 1.0
FAE A:J8A501 2.2 82.8 1.0
CBJ A:J8A501 2.3 78.8 1.0
CAU A:J8A501 2.9 83.7 1.0
CBG A:J8A501 2.9 81.0 1.0
CAN A:J8A501 3.4 75.1 1.0
CD2 A:LEU302 3.7 75.3 1.0
NBN A:J8A501 3.7 83.5 1.0
SD A:MET237 3.8 0.7 1.0
CD1 A:LEU245 3.9 86.8 1.0
CD1 A:LEU302 4.2 72.1 1.0
CAJ A:J8A501 4.2 85.6 1.0
CAT A:J8A501 4.4 85.4 1.0
CD2 A:LEU245 4.5 76.3 1.0
CG A:LEU302 4.5 79.1 1.0
CBD A:J8A501 4.6 79.6 1.0
CG A:LEU245 4.7 78.6 1.0
CAS A:J8A501 4.9 83.5 1.0
CAI A:J8A501 4.9 82.8 1.0
O A:ILE327 5.0 66.3 1.0

Fluorine binding site 2 out of 6 in 6ega

Go back to Fluorine Binding Sites List in 6ega
Fluorine binding site 2 out of 6 in the IRAK4 in Complex with A Type II 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 A Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:80.8
occ:1.00
FAD A:J8A501 0.0 80.8 1.0
CBO A:J8A501 1.3 80.5 1.0
FAE A:J8A501 2.2 82.8 1.0
FAC A:J8A501 2.2 85.4 1.0
CBJ A:J8A501 2.2 78.8 1.0
CBG A:J8A501 3.0 81.0 1.0
CAN A:J8A501 3.2 75.1 1.0
CAU A:J8A501 3.2 83.7 1.0
NBN A:J8A501 3.3 83.5 1.0
CD2 A:HIS309 3.5 74.7 1.0
NE2 A:HIS309 3.6 79.5 1.0
CB A:ASP329 3.9 76.1 1.0
CD1 A:LEU302 4.0 72.1 1.0
C A:SER328 4.1 71.6 1.0
CAS A:J8A501 4.2 83.5 1.0
O A:SER328 4.2 64.3 1.0
N A:ASP329 4.2 68.9 1.0
CG2 A:ILE327 4.3 61.9 1.0
CAJ A:J8A501 4.3 85.6 1.0
CE1 A:HIS309 4.3 73.9 1.0
CG A:HIS309 4.4 71.8 1.0
CAT A:J8A501 4.4 85.4 1.0
CBD A:J8A501 4.4 79.6 1.0
CA A:SER328 4.6 67.3 1.0
CA A:ASP329 4.7 72.0 1.0
CD2 A:LEU302 4.7 75.3 1.0
O A:ILE327 4.7 66.3 1.0
ND1 A:HIS309 4.8 67.5 1.0
CAI A:J8A501 4.8 82.8 1.0
N A:SER328 4.9 67.2 1.0
C A:ILE327 4.9 67.3 1.0
CG A:LEU302 5.0 79.1 1.0
CAO A:J8A501 5.0 85.1 1.0
CG A:ASP329 5.0 83.9 1.0

Fluorine binding site 3 out of 6 in 6ega

Go back to Fluorine Binding Sites List in 6ega
Fluorine binding site 3 out of 6 in the IRAK4 in Complex with A Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of IRAK4 in Complex with A Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:82.8
occ:1.00
FAE A:J8A501 0.0 82.8 1.0
CBO A:J8A501 1.4 80.5 1.0
FAD A:J8A501 2.2 80.8 1.0
FAC A:J8A501 2.2 85.4 1.0
CBJ A:J8A501 2.2 78.8 1.0
CAN A:J8A501 2.5 75.1 1.0
O A:ILE327 3.1 66.3 1.0
CBG A:J8A501 3.6 81.0 1.0
CA A:SER328 3.6 67.3 1.0
C A:ILE327 3.8 67.3 1.0
CG2 A:VAL246 3.8 71.5 1.0
C A:SER328 3.9 71.6 1.0
CBD A:J8A501 3.9 79.6 1.0
OAA A:J8A501 4.0 69.2 1.0
N A:SER328 4.0 67.2 1.0
N A:ASP329 4.1 68.9 1.0
CAU A:J8A501 4.3 83.7 1.0
CG2 A:ILE327 4.3 61.9 1.0
SD A:MET237 4.3 0.7 1.0
CD2 A:LEU245 4.4 76.3 1.0
O A:SER328 4.5 64.3 1.0
CAJ A:J8A501 4.6 85.6 1.0
CD1 A:LEU245 4.7 86.8 1.0
CBB A:J8A501 4.7 70.9 1.0
NAY A:J8A501 4.8 77.3 1.0
CB A:ASP329 4.8 76.1 1.0
CAI A:J8A501 4.8 82.8 1.0
N A:VAL246 4.8 69.4 1.0
CB A:SER328 4.9 62.5 1.0
NE2 A:HIS309 4.9 79.5 1.0
CB A:ILE327 4.9 73.6 1.0
CG A:LEU245 4.9 78.6 1.0
CB A:LEU245 4.9 75.4 1.0
NBN A:J8A501 5.0 83.5 1.0
CA A:ILE327 5.0 68.0 1.0

Fluorine binding site 4 out of 6 in 6ega

Go back to Fluorine Binding Sites List in 6ega
Fluorine binding site 4 out of 6 in the IRAK4 in Complex with A Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of IRAK4 in Complex with A Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:84.1
occ:1.00
FAC B:J8A501 0.0 84.1 1.0
CBO B:J8A501 1.3 77.8 1.0
FAD B:J8A501 2.1 83.4 1.0
FAE B:J8A501 2.2 80.8 1.0
CBJ B:J8A501 2.3 78.4 1.0
CBG B:J8A501 2.9 77.8 1.0
CAU B:J8A501 3.0 81.5 1.0
CAN B:J8A501 3.4 76.9 1.0
SD B:MET237 3.5 0.6 1.0
CD2 B:LEU302 3.7 75.1 1.0
NBN B:J8A501 3.9 83.7 1.0
CAJ B:J8A501 4.2 79.3 1.0
CAS B:J8A501 4.3 85.1 1.0
CD1 B:LEU245 4.5 91.7 1.0
CBD B:J8A501 4.6 78.8 1.0
CD1 B:LEU302 4.6 72.3 1.0
CE B:MET237 4.7 97.8 1.0
CG B:LEU302 4.7 79.1 1.0
CAI B:J8A501 4.9 82.6 1.0

Fluorine binding site 5 out of 6 in 6ega

Go back to Fluorine Binding Sites List in 6ega
Fluorine binding site 5 out of 6 in the IRAK4 in Complex with A Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of IRAK4 in Complex with A Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:83.4
occ:1.00
FAD B:J8A501 0.0 83.4 1.0
CBO B:J8A501 1.3 77.8 1.0
FAC B:J8A501 2.1 84.1 1.0
FAE B:J8A501 2.2 80.8 1.0
CBJ B:J8A501 2.2 78.4 1.0
CBG B:J8A501 3.0 77.8 1.0
CAU B:J8A501 3.1 81.5 1.0
CAN B:J8A501 3.2 76.9 1.0
NBN B:J8A501 3.3 83.7 1.0
CD2 B:HIS309 3.6 74.9 1.0
NE2 B:HIS309 3.8 77.8 1.0
CAS B:J8A501 3.9 85.1 1.0
CG2 B:ILE327 4.0 64.2 1.0
CB B:ASP329 4.0 78.2 1.0
C B:SER328 4.1 69.7 1.0
CD1 B:LEU302 4.2 72.3 1.0
O B:SER328 4.2 71.7 1.0
CAJ B:J8A501 4.3 79.3 1.0
N B:ASP329 4.4 70.0 1.0
CA B:SER328 4.4 69.3 1.0
CD2 B:LEU302 4.5 75.1 1.0
CBD B:J8A501 4.5 78.8 1.0
O B:ILE327 4.6 71.6 1.0
CG B:HIS309 4.6 75.0 1.0
N B:SER328 4.6 66.0 1.0
CAT B:J8A501 4.6 79.0 1.0
C B:ILE327 4.7 64.7 1.0
CE1 B:HIS309 4.8 66.5 1.0
CAI B:J8A501 4.9 82.6 1.0
CA B:ASP329 4.9 73.9 1.0
CG B:LEU302 5.0 79.1 1.0

Fluorine binding site 6 out of 6 in 6ega

Go back to Fluorine Binding Sites List in 6ega
Fluorine binding site 6 out of 6 in the IRAK4 in Complex with A Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of IRAK4 in Complex with A Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:80.8
occ:1.00
FAE B:J8A501 0.0 80.8 1.0
CBO B:J8A501 1.3 77.8 1.0
FAD B:J8A501 2.2 83.4 1.0
FAC B:J8A501 2.2 84.1 1.0
CBJ B:J8A501 2.3 78.4 1.0
CAN B:J8A501 2.5 76.9 1.0
O B:ILE327 3.3 71.6 1.0
CG2 B:VAL246 3.5 72.5 1.0
CBG B:J8A501 3.6 77.8 1.0
CA B:SER328 3.7 69.3 1.0
CBD B:J8A501 3.9 78.8 1.0
C B:ILE327 3.9 64.7 1.0
SD B:MET237 4.0 0.6 1.0
OAA B:J8A501 4.1 75.0 1.0
C B:SER328 4.1 69.7 1.0
N B:SER328 4.1 66.0 1.0
CAU B:J8A501 4.3 81.5 1.0
N B:ASP329 4.3 70.0 1.0
CG2 B:ILE327 4.5 64.2 1.0
CE B:MET237 4.6 97.8 1.0
CAJ B:J8A501 4.6 79.3 1.0
N B:VAL246 4.7 69.6 1.0
O B:SER328 4.7 71.7 1.0
NAY B:J8A501 4.7 75.6 1.0
CBB B:J8A501 4.8 75.7 1.0
CAI B:J8A501 4.8 82.6 1.0
CD2 B:LEU245 4.8 75.4 1.0
CB B:LEU245 4.9 73.3 1.0
CB B:SER328 4.9 68.9 1.0
CB B:ILE327 4.9 68.4 1.0
CB B:VAL246 4.9 70.9 1.0
CB B:ASP329 5.0 78.2 1.0

Reference:

L.Wang, R.Ferrao, Q.Li, J.M.Hatcher, H.G.Choi, S.J.Buhrlage, N.S.Gray, H.Wu. Conformational Flexibility and Inhibitor Binding to Unphosphorylated Interleukin-1 Receptor-Associated Kinase 4 (IRAK4). J.Biol.Chem. V. 294 4511 2019.
ISSN: ESSN 1083-351X
PubMed: 30679311
DOI: 10.1074/JBC.RA118.005428
Page generated: Tue Jul 15 11:10:08 2025

Last articles

Mg in 1Q6T
Mg in 1Q6Z
Mg in 1Q78
Mg in 1Q6S
Mg in 1Q6R
Mg in 1Q6Q
Mg in 1Q6O
Mg in 1Q6N
Mg in 1Q3U
Mg in 1Q6L
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy