Magnesium in PDB 5obj: Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp

All present enzymatic activity of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp:
2.7.11.1;

The structure of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp, PDB code: 5obj was solved by M.Rossmann, M.Janecek, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.32 / 2.90
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	83.410, 83.410, 172.090, 90.00, 90.00, 120.00
R / Rfree (%)	21.4 / 24.6

The structure of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Magnesium atom in the Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp (pdb code 5obj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp, PDB code: 5obj:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:88.2 occ:1.00 OD1 A:ASN261 2.0 75.4 1.0 O2A A:ATP404 2.1 0.3 1.0 O1B A:ATP404 2.5 0.3 1.0 CG A:ASN261 2.9 72.1 1.0 ND2 A:ASN261 3.3 76.5 1.0 PA A:ATP404 3.6 0.6 1.0 PB A:ATP404 3.8 0.1 1.0 CB A:ASP274 4.1 90.4 1.0 OD1 A:ASP274 4.1 0.4 1.0 O3A A:ATP404 4.1 1.0 1.0 CB A:ASN261 4.2 63.8 1.0 CG A:ASP274 4.4 0.8 1.0 O1A A:ATP404 4.4 0.8 1.0 O3B A:ATP404 4.5 0.0 1.0 CA A:ASN261 4.6 57.4 1.0 O3' A:ATP404 4.6 89.0 1.0 O5' A:ATP404 4.7 97.8 1.0 O A:GLU260 4.8 64.6 1.0 N A:ASN261 4.9 62.6 1.0 CB A:GLU260 4.9 66.9 1.0 C A:GLU260 4.9 65.1 1.0 NZ A:LYS258 4.9 90.0 1.0 C5' A:ATP404 4.9 94.8 1.0

Magnesium binding site 2 out of 2 in the Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Aurora A Kinase in Complex with 2-(3-Fluorophenyl)Quinoline-4- Carboxylic Acid and Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:91.3 occ:0.50 O1 A:9QK405 3.2 91.4 1.0 OE2 A:GLU175 3.2 85.2 1.0 OE1 A:GLU175 3.8 93.0 1.0 CD A:GLU175 3.8 87.2 1.0 NH2 A:ARG179 4.3 75.2 1.0 C A:9QK405 4.4 87.5 1.0

D.J.Cole, M.Janecek, J.E.Stokes, M.Rossmann, J.C.Faver, G.J.Mckenzie, A.R.Venkitaraman, M.Hyvonen, D.R.Spring, D.J.Huggins, W.L.Jorgensen. Computationally-Guided Optimization of Small-Molecule Inhibitors of the Aurora A Kinase-TPX2 Protein-Protein Interaction. Chem. Commun. (Camb.) V. 53 9372 2017.
ISSN: ESSN 1364-548X
PubMed: 28787041
DOI: 10.1039/C7CC05379G