Magnesium in PDB 3h9f: Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand

All present enzymatic activity of Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand:
2.7.12.1;

The structure of Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand, PDB code: 3h9f was solved by P.Filippakopoulos, M.Soundararajan, T.Keates, J.M.Elkins, O.King, O.Fedorov, S.S.Picaud, A.C.W.Pike, W.Yue, A.Chaikuad, F.Von Delft, C.H.Arrowsmith, A.Edwards, J.Weigelt, C.Bountra, N.Kwiatkowski, N.S.Gray, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.00 / 2.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.690, 110.750, 115.200, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 25.3

The binding sites of Magnesium atom in the Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand (pdb code 3h9f). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand, PDB code: 3h9f:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1 b:50.1 occ:0.50 O1P A:SEP677 2.2 53.3 1.0 O3P A:TPO675 2.3 24.0 1.0 P A:TPO675 3.0 18.9 1.0 O1P A:TPO675 3.1 52.7 1.0 P A:SEP677 3.4 54.2 1.0 O2P A:SEP677 3.4 34.7 1.0 O2P A:TPO675 3.8 25.4 1.0 O2P A:TPO676 3.9 39.5 1.0 OG A:SEP677 4.1 56.9 1.0 OG1 A:TPO675 4.3 39.0 1.0 OG1 A:TPO676 4.7 50.5 1.0 O3P A:SEP677 4.7 47.5 1.0 MG A:MG2 4.8 74.5 1.0 P A:TPO676 4.9 31.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Dual Specificity Protein Kinase (Ttk) in Complex with A Pyrimido-Diazepin Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg2 b:74.5 occ:1.00 O2P A:TPO675 1.8 25.4 1.0 P A:TPO675 3.1 18.9 1.0 OAW A:92M809 3.1 68.4 1.0 O1P A:TPO675 3.3 52.7 1.0 OG1 A:TPO675 4.1 39.0 1.0 CB A:TPO675 4.2 33.8 1.0 O3P A:TPO675 4.3 24.0 1.0 O A:ASP674 4.3 20.2 1.0 CA A:TPO675 4.5 31.9 1.0 CAV A:92M809 4.5 71.3 1.0 MG A:MG1 4.8 50.1 0.5

N.Kwiatkowski, N.Jelluma, P.Filippakopoulos, M.Soundararajan, M.S.Manak, M.Kwon, H.G.Choi, T.Sim, Q.L.Deveraux, S.Rottmann, D.Pellman, J.V.Shah, G.J.Kops, S.Knapp, N.S.Gray. Small-Molecule Kinase Inhibitors Provide Insight Into MPS1 Cell Cycle Function. Nat.Chem.Biol. V. 6 359 2010.
ISSN: ISSN 1552-4450
PubMed: 20383151
DOI: 10.1038/NCHEMBIO.345