Magnesium in PDB 4u40: Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp

All present enzymatic activity of Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp:
2.7.11.1;

The structure of Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp, PDB code: 4u40 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)	40.17 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.339, 87.595, 91.450, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 26.2

The binding sites of Magnesium atom in the Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp (pdb code 4u40). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp, PDB code: 4u40:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:41.8 occ:1.00 O1B A:ANP401 2.1 44.0 1.0 OD2 A:ASP171 2.1 42.4 1.0 OD1 A:ASN158 2.2 39.5 1.0 O1G A:ANP401 2.2 40.1 1.0 O1A A:ANP401 2.2 44.3 1.0 MG A:MG404 2.3 51.9 1.0 PB A:ANP401 3.2 49.2 1.0 CG A:ASP171 3.2 50.1 1.0 CG A:ASN158 3.3 43.9 1.0 PA A:ANP401 3.3 46.7 1.0 PG A:ANP401 3.5 46.7 1.0 O3A A:ANP401 3.5 53.9 1.0 N3B A:ANP401 3.9 42.2 1.0 ND2 A:ASN158 3.9 42.2 1.0 O5' A:ANP401 3.9 55.6 1.0 CB A:ASP171 3.9 47.2 1.0 NZ A:LYS54 4.0 47.6 1.0 O2G A:ANP401 4.2 52.7 1.0 O A:GLN157 4.2 42.5 1.0 OD1 A:ASP171 4.2 57.4 1.0 CG1 A:VAL170 4.3 37.3 1.0 CB A:ASN158 4.6 39.8 1.0 O2B A:ANP401 4.6 51.1 1.0 CA A:ASN158 4.7 38.4 1.0 O3G A:ANP401 4.7 59.1 1.0 O2A A:ANP401 4.7 53.7 1.0 C A:GLN157 4.7 41.0 1.0 C8 A:ANP401 4.9 45.8 1.0 O A:HOH567 4.9 63.1 1.0 N A:ASN158 5.0 41.5 1.0 CE A:LYS54 5.0 60.1 1.0

Magnesium binding site 2 out of 3 in the Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:51.9 occ:1.00 O A:ILE82 2.2 46.4 1.0 O A:SER77 2.3 46.9 1.0 OG1 A:THR84 2.4 51.1 1.0 O A:HOH573 2.5 43.8 1.0 O A:HOH581 2.6 46.1 1.0 O A:HIS79 2.6 46.8 1.0 C A:ILE82 3.4 42.9 1.0 N A:THR84 3.4 45.2 1.0 N A:HIS79 3.5 49.5 1.0 C A:SER77 3.5 48.2 1.0 CB A:THR84 3.6 49.4 1.0 C A:HIS79 3.6 48.3 1.0 CA A:THR84 3.7 45.7 1.0 C A:ALA83 3.9 41.3 1.0 CA A:HIS78 4.1 56.6 1.0 OE1 A:GLU106 4.1 55.1 1.0 CA A:ILE82 4.2 44.2 1.0 C A:HIS78 4.2 54.7 1.0 CA A:HIS79 4.3 47.2 1.0 N A:ILE82 4.3 40.9 1.0 N A:HIS78 4.3 51.3 1.0 CB A:ILE82 4.3 41.7 1.0 N A:ALA83 4.4 46.2 1.0 CG2 A:THR84 4.4 49.1 1.0 O A:ALA83 4.5 42.6 1.0 CA A:ALA83 4.5 46.1 1.0 CA A:SER77 4.6 44.7 1.0 N A:ARG80 4.6 46.1 1.0 NZ A:LYS168 4.7 58.0 1.0 CB A:SER77 4.8 44.7 1.0 CA A:ARG80 4.8 45.9 1.0 CG2 A:ILE82 5.0 44.2 1.0 C A:ARG80 5.0 49.1 1.0

Magnesium binding site 3 out of 3 in the Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Bound to Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:51.9 occ:1.00 MG A:MG402 2.3 41.8 1.0 O A:GLN157 2.9 42.5 1.0 O1B A:ANP401 3.0 44.0 1.0 C2' A:ANP401 3.0 55.1 1.0 O1A A:ANP401 3.1 44.3 1.0 OD1 A:ASN158 3.1 39.5 1.0 C8 A:ANP401 3.1 45.8 1.0 O5' A:ANP401 3.3 55.6 1.0 OD2 A:ASP171 3.4 42.4 1.0 O2' A:ANP401 3.4 56.0 1.0 CG1 A:VAL170 3.6 37.3 1.0 PA A:ANP401 3.7 46.7 1.0 N9 A:ANP401 3.9 52.8 1.0 C A:GLN157 3.9 41.0 1.0 C3' A:ANP401 3.9 56.9 1.0 N7 A:ANP401 3.9 48.4 1.0 C1' A:ANP401 4.1 50.8 1.0 PB A:ANP401 4.2 49.2 1.0 CG A:ASN158 4.3 43.9 1.0 CA A:ASN158 4.4 38.4 1.0 O3A A:ANP401 4.4 53.9 1.0 O1G A:ANP401 4.5 40.1 1.0 N A:ASN158 4.5 41.5 1.0 C5' A:ANP401 4.6 60.8 1.0 CG A:ASP171 4.6 50.1 1.0 O4' A:ANP401 4.6 55.1 1.0 C4' A:ANP401 4.6 59.9 1.0 NZ A:LYS54 4.7 47.6 1.0 CB A:GLN157 4.7 47.7 1.0 CD2 A:LEU160 4.8 45.2 1.0 CA A:GLN157 4.9 42.3 1.0 C4 A:ANP401 4.9 51.4 1.0 C5 A:ANP401 4.9 42.7 1.0 CB A:VAL170 5.0 43.7 1.0 CB A:ASN158 5.0 39.8 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.