Magnesium in PDB 6egf: Crystal Structure of the Inactive Unphosphorylated IRAK4 Kinase Domain Bound to Amp-Pnp

All present enzymatic activity of Crystal Structure of the Inactive Unphosphorylated IRAK4 Kinase Domain Bound to Amp-Pnp:
2.7.11.1;

The structure of Crystal Structure of the Inactive Unphosphorylated IRAK4 Kinase Domain Bound to Amp-Pnp, PDB code: 6egf was solved by R.Ferrao, H.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.90 / 2.61
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	135.195, 135.195, 126.400, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 22.9

The binding sites of Magnesium atom in the Crystal Structure of the Inactive Unphosphorylated IRAK4 Kinase Domain Bound to Amp-Pnp (pdb code 6egf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of the Inactive Unphosphorylated IRAK4 Kinase Domain Bound to Amp-Pnp, PDB code: 6egf:

Magnesium binding site 1 out of 1 in the Crystal Structure of the Inactive Unphosphorylated IRAK4 Kinase Domain Bound to Amp-Pnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Inactive Unphosphorylated IRAK4 Kinase Domain Bound to Amp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg504 b:76.1 occ:1.00 OD2 B:ASP329 2.0 92.4 1.0 OD1 B:ASN316 2.0 91.6 1.0 O2B B:ANP501 2.1 77.4 1.0 O1G B:ANP501 2.2 97.2 1.0 O2A B:ANP501 2.3 54.0 1.0 CG B:ASP329 3.2 78.8 1.0 CG B:ASN316 3.2 78.7 1.0 PB B:ANP501 3.4 80.9 1.0 PA B:ANP501 3.5 74.6 1.0 PG B:ANP501 3.7 76.6 1.0 O B:ALA315 3.8 70.8 1.0 OG B:SER328 3.8 66.8 1.0 O3A B:ANP501 3.9 73.2 1.0 OD1 B:ASP329 3.9 96.0 1.0 O5' B:ANP501 4.0 73.6 1.0 ND2 B:ASN316 4.0 87.6 1.0 NZ B:LYS213 4.1 0.8 1.0 CA B:ASN316 4.1 64.6 1.0 CB B:ASP329 4.2 68.6 1.0 CB B:ASN316 4.2 58.2 1.0 N3B B:ANP501 4.2 84.6 1.0 C B:ALA315 4.3 64.8 1.0 C2' B:ANP501 4.4 71.5 1.0 O3G B:ANP501 4.4 66.2 1.0 N B:ASN316 4.5 64.6 1.0 O1B B:ANP501 4.5 78.3 1.0 C8 B:ANP501 4.6 72.2 1.0 O2G B:ANP501 4.8 72.1 1.0 O1A B:ANP501 4.8 84.0 1.0 O2' B:ANP501 4.8 71.2 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