Cobalt in PDB 6eg9: IRAK4 in Complex with Ponatinib

All present enzymatic activity of IRAK4 in Complex with Ponatinib:
2.7.11.1;

The structure of IRAK4 in Complex with Ponatinib, PDB code: 6eg9 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)	72.61 / 2.41
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	85.037, 85.037, 434.301, 90.00, 90.00, 120.00
R / Rfree (%)	22.3 / 24.9

The structure of IRAK4 in Complex with Ponatinib also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Cobalt atom in the IRAK4 in Complex with Ponatinib (pdb code 6eg9). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 4 binding sites of Cobalt where determined in the IRAK4 in Complex with Ponatinib, PDB code: 6eg9:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the IRAK4 in Complex with Ponatinib


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of IRAK4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Co503 b:0.0 occ:1.00 NE2 A:HIS390 2.4 70.8 1.0 CD2 A:HIS390 3.2 65.2 1.0 CE1 A:HIS390 3.5 67.7 1.0 CG A:HIS390 4.5 59.2 1.0 ND1 A:HIS390 4.6 71.6 1.0

Cobalt binding site 2 out of 4 in the IRAK4 in Complex with Ponatinib


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of IRAK4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Co503 b:0.4 occ:1.00 NE2 B:HIS166 2.4 92.1 1.0 CE1 B:HIS166 3.1 87.8 1.0 CD2 B:HIS166 3.5 81.4 1.0 OE1 B:GLU172 3.7 70.2 1.0 OE2 B:GLU172 3.7 73.0 1.0 O B:SER167 3.9 77.4 1.0 CD B:GLU172 4.1 72.2 1.0 ND1 B:HIS166 4.3 88.7 1.0 CG B:HIS166 4.6 82.6 1.0 CD1 B:PHE168 4.7 63.2 1.0 C B:SER167 5.0 76.3 1.0

Cobalt binding site 3 out of 4 in the IRAK4 in Complex with Ponatinib


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of IRAK4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Co504 b:0.6 occ:1.00 NE2 B:HIS286 2.1 76.8 1.0 CD2 B:HIS286 3.0 62.7 1.0 CE1 B:HIS286 3.2 58.7 1.0 CG B:HIS286 4.2 58.2 1.0 ND1 B:HIS286 4.3 66.9 1.0

Cobalt binding site 4 out of 4 in the IRAK4 in Complex with Ponatinib


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of IRAK4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Co505 b:0.7 occ:1.00 NE2 B:HIS390 2.6 71.8 1.0 CD2 B:HIS390 3.3 63.3 1.0 CE1 B:HIS390 3.7 79.0 1.0 CG B:HIS390 4.5 61.6 1.0 ND1 B:HIS390 4.7 70.9 1.0

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