Magnesium in PDB 4u45: MAP4K4 in Complex with Inhibitor (Compound 25)

All present enzymatic activity of MAP4K4 in Complex with Inhibitor (Compound 25):
2.7.11.1;

The structure of MAP4K4 in Complex with Inhibitor (Compound 25), PDB code: 4u45 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)	63.77 / 2.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.915, 89.018, 91.396, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.4

The binding sites of Magnesium atom in the MAP4K4 in Complex with Inhibitor (Compound 25) (pdb code 4u45). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the MAP4K4 in Complex with Inhibitor (Compound 25), PDB code: 4u45:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the MAP4K4 in Complex with Inhibitor (Compound 25)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of MAP4K4 in Complex with Inhibitor (Compound 25) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:58.1 occ:1.00 O A:HIS79 2.2 48.5 1.0 O A:ILE82 2.4 43.3 1.0 O A:HOH552 2.4 49.1 1.0 O A:SER77 2.5 57.7 1.0 OG1 A:THR84 2.6 52.6 1.0 C A:HIS79 3.1 47.4 1.0 N A:HIS79 3.4 46.8 1.0 C A:ILE82 3.6 43.6 1.0 C A:SER77 3.7 58.1 1.0 CB A:THR84 3.7 51.9 1.0 N A:THR84 3.8 45.0 1.0 CA A:HIS79 3.9 44.2 1.0 CA A:THR84 4.0 44.8 1.0 N A:ARG80 4.0 42.9 1.0 C A:HIS78 4.1 56.3 1.0 CA A:ARG80 4.3 42.3 1.0 CG2 A:THR84 4.3 51.3 1.0 CA A:HIS78 4.3 55.4 1.0 C A:ALA83 4.4 45.1 1.0 OE1 A:GLU106 4.4 41.3 1.0 N A:HIS78 4.4 55.3 1.0 N A:ILE82 4.4 41.5 1.0 CA A:ILE82 4.4 40.4 1.0 N A:ALA83 4.6 39.0 1.0 C A:ARG80 4.6 45.8 1.0 CA A:SER77 4.7 55.4 1.0 CA A:ALA83 4.7 38.4 1.0 CB A:ILE82 4.8 42.8 1.0 CB A:SER77 4.9 58.8 1.0 NZ A:LYS168 4.9 53.6 1.0 CB A:HIS79 5.0 44.3 1.0

Magnesium binding site 2 out of 2 in the MAP4K4 in Complex with Inhibitor (Compound 25)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of MAP4K4 in Complex with Inhibitor (Compound 25) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:60.6 occ:1.00 CE1 A:HIS147 2.0 71.3 1.0 NE2 A:HIS78 2.1 63.5 1.0 NE2 A:HIS147 2.2 71.8 1.0 NE2 A:HIS143 2.4 56.5 1.0 CE1 A:HIS78 2.8 62.9 1.0 CE1 A:HIS143 3.0 56.1 1.0 ND1 A:HIS147 3.1 71.9 1.0 CD2 A:HIS78 3.3 63.8 1.0 CD2 A:HIS147 3.3 71.9 1.0 CD2 A:HIS143 3.5 56.2 1.0 CG A:HIS147 3.8 69.8 1.0 ND1 A:HIS78 4.0 63.4 1.0 ND1 A:HIS143 4.1 56.3 1.0 CG A:HIS78 4.3 61.4 1.0 CG A:HIS143 4.4 54.2 1.0 CD1 A:ILE146 4.9 68.8 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