Sodium in PDB 4u44: MAP4K4 in Complex with Inhibitor (Compound 16)

All present enzymatic activity of MAP4K4 in Complex with Inhibitor (Compound 16):
2.7.11.1;

The structure of MAP4K4 in Complex with Inhibitor (Compound 16), PDB code: 4u44 was solved by S.F.Harris, P.Wu, M.Coons, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.90 / 2.43
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.239, 87.975, 92.392, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 24.2

The binding sites of Sodium atom in the MAP4K4 in Complex with Inhibitor (Compound 16) (pdb code 4u44). 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 MAP4K4 in Complex with Inhibitor (Compound 16), PDB code: 4u44:

Sodium binding site 1 out of 1 in the MAP4K4 in Complex with Inhibitor (Compound 16)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of MAP4K4 in Complex with Inhibitor (Compound 16) within 5.0Å range: probe atom residue distance (Å) B Occ A:Na402 b:58.6 occ:1.00 O A:HIS79 2.3 55.3 1.0 O A:ILE82 2.7 52.2 1.0 OG1 A:THR84 2.7 56.0 1.0 O A:SER77 2.8 58.7 1.0 C A:HIS79 3.1 53.2 1.0 N A:HIS79 3.2 55.9 1.0 CA A:HIS79 3.8 54.2 1.0 N A:ARG80 3.9 51.5 1.0 C A:ILE82 3.9 52.1 1.0 CB A:THR84 3.9 53.1 1.0 C A:SER77 3.9 57.9 1.0 CA A:ARG80 4.0 54.6 1.0 N A:THR84 4.2 54.2 1.0 C A:HIS78 4.2 62.6 1.0 CA A:THR84 4.2 55.2 1.0 CA A:HIS78 4.3 62.2 1.0 CG2 A:THR84 4.4 49.5 1.0 C A:ARG80 4.5 54.3 1.0 N A:ILE82 4.5 51.0 1.0 OE1 A:GLU106 4.6 52.2 1.0 N A:HIS78 4.6 64.8 1.0 CA A:ILE82 4.6 52.0 1.0 C A:ALA83 4.7 53.3 1.0 CB A:ILE82 4.8 52.6 1.0 O A:ARG80 4.8 53.5 1.0 NZ A:LYS168 4.9 54.9 1.0 N A:ALA83 4.9 49.2 1.0 CB A:HIS79 4.9 52.3 1.0

L.Wang, M.Stanley, J.W.Boggs, T.D.Crawford, B.J.Bravo, A.M.Giannetti, S.F.Harris, S.R.Magnuson, J.Nonomiya, S.Schmidt, P.Wu, W.Ye, S.E.Gould, L.J.Murray, C.O.Ndubaku, H.Chen. Fragment-Based Identification and Optimization of A Class of Potent Pyrrolo[2,1-F][1,2,4]Triazine MAP4K4 Inhibitors. Bioorg.Med.Chem.Lett. V. 24 4546 2014.
ISSN: ESSN 1464-3405
PubMed: 25139565
DOI: 10.1016/J.BMCL.2014.07.071