Sodium in PDB 8tx0: IRAK4 in Complex with Compound

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

The structure of IRAK4 in Complex with Compound, PDB code: 8tx0 was solved by C.M.Metrick, J.V.Chodaparambil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.66 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	89.51, 118.91, 139.3, 90, 90, 90
R / Rfree (%)	20.7 / 23.8

The binding sites of Sodium atom in the IRAK4 in Complex with Compound (pdb code 8tx0). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the IRAK4 in Complex with Compound, PDB code: 8tx0:

Sodium binding site 1 out of 1 in the IRAK4 in Complex with Compound


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of IRAK4 in Complex with Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:Na504 b:60.4 occ:1.00 O B:HOH666 2.5 44.7 1.0 O B:GLY383 2.7 33.7 1.0 O B:HOH718 2.8 46.9 1.0 O B:HOH692 3.3 47.3 1.0 O B:HOH631 3.4 31.1 1.0 CA B:SER275 3.6 34.3 1.0 CB B:SER275 3.6 45.4 1.0 C B:GLY383 3.6 38.4 1.0 N B:SER275 3.7 32.7 1.0 O B:LEU274 3.7 32.4 1.0 CD B:PRO385 3.8 42.0 1.0 C B:LEU274 3.8 32.2 1.0 N B:PRO385 3.9 45.2 1.0 C B:LEU384 4.1 39.9 1.0 O B:HOH722 4.2 55.8 1.0 CA B:LEU384 4.3 42.3 1.0 N B:LEU384 4.3 30.6 1.0 CB B:LEU274 4.3 28.6 1.0 O B:HOH717 4.5 53.1 1.0 CA B:PRO385 4.6 58.8 1.0 O B:LEU384 4.6 40.4 1.0 CB B:PRO385 4.6 46.5 1.0 CA B:GLY383 4.6 32.3 1.0 CG B:PRO385 4.7 50.4 1.0 O B:HOH723 4.7 55.9 1.0 CA B:LEU274 4.7 30.3 1.0 O B:LEU271 4.9 29.1 1.0 OG B:SER275 5.0 32.7 1.0

M.Pfaffenbach, P.N.Bolduc, Z.Xin, F.Gao, R.Evans, T.Fang, J.V.Chodaparambil, K.L.Henry, P.Li, S.Mathieu, C.Metrick, J.A.Vera Rebollar, R.F.Gu, C.A.Mccarl, J.Silbereis, E.A.Peterson. Discovery of Bio-8169─A Highly Potent, Selective, and Brain-Penetrant IRAK4 Inhibitor For the Treatment of Neuroinflammation. J.Med.Chem. V. 67 8383 2024.
ISSN: ISSN 0022-2623
PubMed: 38695469
DOI: 10.1021/ACS.JMEDCHEM.4C00560