Magnesium in PDB 4u42: MAP4K4 T181E Mutant Bound to Inhibitor Compound 1

All present enzymatic activity of MAP4K4 T181E Mutant Bound to Inhibitor Compound 1:
2.7.11.1;

The structure of MAP4K4 T181E Mutant Bound to Inhibitor Compound 1, PDB code: 4u42 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)	39.72 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.448, 83.672, 95.459, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 30.3

The binding sites of Magnesium atom in the MAP4K4 T181E Mutant Bound to Inhibitor Compound 1 (pdb code 4u42). 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 T181E Mutant Bound to Inhibitor Compound 1, PDB code: 4u42:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the MAP4K4 T181E Mutant Bound to Inhibitor Compound 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of MAP4K4 T181E Mutant Bound to Inhibitor Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:79.3 occ:1.00 N A:ARG80 2.5 54.0 1.0 O A:ILE82 2.7 67.2 1.0 OG1 A:THR84 2.7 69.7 1.0 O A:SER77 2.8 68.4 1.0 N A:HIS79 2.9 71.6 1.0 CA A:ARG80 3.1 67.7 1.0 C A:HIS79 3.3 66.8 1.0 CA A:HIS79 3.6 68.3 1.0 C A:HIS78 3.7 71.2 1.0 C A:ILE82 3.8 65.7 1.0 C A:SER77 3.9 64.7 1.0 CA A:HIS78 3.9 67.0 1.0 CB A:THR84 4.0 66.5 1.0 C A:ARG80 4.0 67.5 1.0 N A:ILE82 4.1 60.7 1.0 NZ A:LYS168 4.2 78.4 1.0 O A:HIS79 4.2 71.7 1.0 N A:HIS78 4.3 67.7 1.0 CB A:ARG80 4.3 66.0 1.0 CA A:ILE82 4.3 58.9 1.0 N A:ASN81 4.5 66.4 1.0 CB A:HIS79 4.5 63.1 1.0 CB A:ILE82 4.5 57.6 1.0 N A:THR84 4.5 64.5 1.0 CA A:THR84 4.5 64.5 1.0 CG2 A:THR84 4.6 61.1 1.0 OE1 A:GLU106 4.7 65.8 1.0 O A:HIS78 4.8 67.9 1.0 O A:ARG80 4.8 64.7 1.0 C A:ALA83 4.8 65.8 1.0 N A:ALA83 4.9 59.0 1.0

Magnesium binding site 2 out of 2 in the MAP4K4 T181E Mutant Bound to Inhibitor Compound 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of MAP4K4 T181E Mutant Bound to Inhibitor Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:65.9 occ:1.00 OG1 B:THR84 2.5 73.7 1.0 O B:SER77 2.5 64.2 1.0 O B:ILE82 2.6 59.7 1.0 O B:HIS79 2.7 53.3 1.0 NZ B:LYS168 2.9 68.6 1.0 C B:HIS79 3.5 57.2 1.0 C B:SER77 3.7 66.1 1.0 OE1 B:GLU106 3.7 75.9 1.0 CB B:THR84 3.8 71.4 1.0 CA B:HIS78 3.8 70.1 1.0 N B:HIS79 3.8 64.0 1.0 C B:ILE82 3.8 59.4 1.0 N B:THR84 3.8 67.3 1.0 C B:HIS78 3.9 69.9 1.0 CA B:THR84 4.0 70.2 1.0 N B:HIS78 4.2 70.0 1.0 N B:ARG80 4.2 60.9 1.0 CA B:ARG80 4.3 65.5 1.0 CA B:HIS79 4.3 56.4 1.0 C B:ALA83 4.4 68.5 1.0 CE B:LYS168 4.4 69.5 1.0 N B:ILE82 4.5 57.7 1.0 CG2 B:THR84 4.5 69.2 1.0 O B:HIS78 4.6 63.9 1.0 C B:ARG80 4.6 64.4 1.0 CA B:ILE82 4.6 57.9 1.0 N B:ALA83 4.7 58.8 1.0 CA B:ALA83 4.7 68.4 1.0 CD B:GLU106 4.8 74.3 1.0 CA B:SER77 4.9 67.6 1.0 CB B:ILE82 4.9 59.5 1.0

P.Wu, H.Chen, M.Coons, T.D.Crawford, D.S.Kirkpatrick, L.Murray, C.O.Ndubaku, J.Nonomiya, V.Pham, S.Schmidt, T.Smysczek, P.Vitorino, W.Ye, S.F.Harris. Structural Plasticity and Kinase Activation in A Cohort of MAP4K4 Structures To Be Published.