Magnesium in PDB 7cht: Crystal Structure of Ttk Kinase Domain in Complex with Compound 30

All present enzymatic activity of Crystal Structure of Ttk Kinase Domain in Complex with Compound 30:
2.7.12.1;

The structure of Crystal Structure of Ttk Kinase Domain in Complex with Compound 30, PDB code: 7cht was solved by H.L.Kim, H.Y.Cho, Y.W.Park, Y.H.Lee, E.H.Ko, H.G.Choi, J.B.Son, N.D.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.82 / 2.40
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.113, 109.045, 113.141, 90, 90, 90
R / Rfree (%)	21 / 25.9

The binding sites of Magnesium atom in the Crystal Structure of Ttk Kinase Domain in Complex with Compound 30 (pdb code 7cht). 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 Ttk Kinase Domain in Complex with Compound 30, PDB code: 7cht:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Ttk Kinase Domain in Complex with Compound 30


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 Ttk Kinase Domain in Complex with Compound 30 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:76.7 occ:1.00 O1P A:SEP677 2.0 77.9 1.0 O A:HOH915 2.3 66.7 1.0 O3P A:TPO675 2.6 80.3 1.0 O A:HOH901 3.4 74.9 0.5 P A:SEP677 3.5 73.6 1.0 P A:TPO675 3.7 72.4 1.0 O1P A:TPO675 3.8 78.6 1.0 O3P A:SEP677 3.9 81.2 1.0 OG1 A:TPO675 4.1 82.2 1.0 OG A:SEP677 4.4 80.1 1.0 O2P A:SEP677 4.5 82.7 1.0 CB A:SEP677 4.5 77.6 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Ttk Kinase Domain in Complex with Compound 30


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 Ttk Kinase Domain in Complex with Compound 30 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:92.0 occ:1.00 O1P A:TPO676 2.7 86.9 1.0 O A:HOH911 2.7 80.7 1.0 P A:TPO676 3.9 83.0 1.0 O3P A:TPO676 4.2 86.5 1.0 O2P A:TPO676 4.6 77.1 1.0 O A:HOH906 4.6 68.7 1.0

Y.Lee, H.Kim, H.Kim, H.Y.Cho, J.G.Jee, K.A.Seo, J.B.Son, E.Ko, H.G.Choi, N.D.Kim, I.Kim. X-Ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- D ]Pyrimidine-5-Carbonitrile Scaffold As A Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33942608
DOI: 10.1021/ACS.JMEDCHEM.1C00542