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Cobalt 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:

Fluorine (F) 6 atoms

Cobalt Binding Sites:

The binding sites of Cobalt 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 Cobalt atom.
In total 6 binding sites of Cobalt where determined in the IRAK4 in Complex with A Type II Inhibitor, PDB code: 6ega:
Jump to Cobalt binding site number: 1; 2; 3; 4; 5; 6;

Cobalt binding site 1 out of 6 in 6ega

Go back to Cobalt Binding Sites List in 6ega
Cobalt 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 Cobalt with other atoms in the Co 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:Co503

b:0.8
occ:1.00
 NE2 A:HIS286 2.1 94.2 1.0
CE1 A:HIS286 3.1 84.4 1.0
CD2 A:HIS286 3.1 82.7 1.0
O A:HOH622 3.3 94.3 1.0
ND1 A:HIS286 4.2 72.4 1.0
CG A:HIS286 4.3 74.9 1.0

Cobalt binding site 2 out of 6 in 6ega

Go back to Cobalt Binding Sites List in 6ega
Cobalt 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 Cobalt with other atoms in the Co 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:Co504

b:0.3
occ:1.00
 NE2 A:HIS390 2.3 0.0 1.0
CD2 A:HIS390 3.0 89.4 1.0
CE1 A:HIS390 3.5 95.2 1.0
CG A:HIS390 4.3 83.1 1.0
ND1 A:HIS390 4.5 92.7 1.0

Cobalt binding site 3 out of 6 in 6ega

Go back to Cobalt Binding Sites List in 6ega
Cobalt 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 Cobalt with other atoms in the Co 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:Co505

b:0.0
occ:1.00
 NZ A:LYS408 3.0 0.6 1.0
CE A:LYS408 3.6 0.7 1.0
CD A:LYS408 4.8 0.3 1.0

Cobalt binding site 4 out of 6 in 6ega

Go back to Cobalt Binding Sites List in 6ega
Cobalt 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 Cobalt with other atoms in the Co binding site number 4 of IRAK4 in Complex with A Type II Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co506

b:0.4
occ:1.00
 NE2 A:HIS306 2.2 98.4 1.0
CD2 A:HIS306 3.0 90.8 1.0
CE1 A:HIS306 3.3 89.1 1.0
O A:GLU304 4.0 94.5 1.0
CG A:HIS306 4.2 87.3 1.0
ND1 A:HIS306 4.3 89.1 1.0

Cobalt binding site 5 out of 6 in 6ega

Go back to Cobalt Binding Sites List in 6ega
Cobalt 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 Cobalt with other atoms in the Co 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:Co503

b:0.6
occ:1.00
 CE1 B:HIS286 2.2 0.5 1.0
NE2 B:HIS286 2.3 0.3 1.0
ND1 B:HIS286 3.5 0.9 1.0
CD2 B:HIS286 3.6 0.1 1.0
CG B:HIS286 4.2 99.3 1.0

Cobalt binding site 6 out of 6 in 6ega

Go back to Cobalt Binding Sites List in 6ega
Cobalt 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 Cobalt with other atoms in the Co 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:Co504

b:0.8
occ:0.50
 CE1 B:HIS166 2.1 0.9 1.0
NE2 B:HIS166 2.5 0.5 1.0
OE2 B:GLU172 3.1 0.2 1.0
ND1 B:HIS166 3.4 0.5 1.0
O B:SER167 3.7 1.0 1.0
CD2 B:HIS166 3.9 0.3 1.0
CD B:GLU172 4.0 0.1 1.0
OE1 B:GLU172 4.1 0.3 1.0
CG B:HIS166 4.3 1.0 1.0
OD1 B:ASN206 4.8 0.3 1.0
C B:SER167 4.9 0.6 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 30 18:37:24 2024

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