Magnesium in PDB 6r4a: Aurora-A in Complex with Shape-Diverse Fragment 55

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 55:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 55, PDB code: 6r4a was solved by R.Bayliss, P.J.Mcintyre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.33 / 1.94
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.370, 81.370, 175.959, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 23.4

The structure of Aurora-A in Complex with Shape-Diverse Fragment 55 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Magnesium atom in the Aurora-A in Complex with Shape-Diverse Fragment 55 (pdb code 6r4a). 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 in Complex with Shape-Diverse Fragment 55, PDB code: 6r4a:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Aurora-A in Complex with Shape-Diverse Fragment 55


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Aurora-A in Complex with Shape-Diverse Fragment 55 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg504 b:26.9 occ:1.00 OD2 A:ASP274 2.0 27.1 1.0 O3B A:ADP501 2.0 28.9 1.0 O2A A:ADP501 2.1 30.2 1.0 O A:HOH672 2.1 27.8 1.0 OD1 A:ASN261 2.1 28.0 1.0 O A:HOH658 2.2 30.8 1.0 CG A:ASN261 3.1 30.3 1.0 CG A:ASP274 3.1 31.3 1.0 PB A:ADP501 3.3 29.1 1.0 PA A:ADP501 3.4 27.4 1.0 ND2 A:ASN261 3.4 23.7 1.0 O3A A:ADP501 3.7 28.4 1.0 CB A:ASP274 3.7 22.6 1.0 O1B A:ADP501 3.9 29.4 1.0 O A:HOH633 4.0 49.3 1.0 OD1 A:ASP274 4.1 27.9 1.0 O A:HOH675 4.4 35.5 1.0 O5' A:ADP501 4.4 28.6 1.0 O1A A:ADP501 4.4 34.4 1.0 O A:HOH630 4.4 37.2 1.0 OE2 A:GLU260 4.5 46.0 1.0 CG A:GLU260 4.5 35.2 1.0 CB A:ASN261 4.5 28.4 1.0 C5' A:ADP501 4.5 27.8 1.0 O2B A:ADP501 4.6 33.0 1.0 MG A:MG505 4.8 33.7 1.0 O3' A:ADP501 4.8 30.0 1.0 O A:GLU260 4.9 29.9 1.0 CA A:ASN261 4.9 26.5 1.0 O A:HOH700 4.9 55.9 1.0

Magnesium binding site 2 out of 2 in the Aurora-A in Complex with Shape-Diverse Fragment 55


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Aurora-A in Complex with Shape-Diverse Fragment 55 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg505 b:33.7 occ:1.00 O A:HOH699 2.0 32.0 1.0 O A:HOH602 2.1 38.7 1.0 O A:HOH682 2.1 32.4 1.0 O1B A:ADP501 2.1 29.4 1.0 OD1 A:ASP274 2.3 27.9 1.0 CG A:ASP274 3.2 31.3 1.0 OD2 A:ASP274 3.3 27.1 1.0 PB A:ADP501 3.4 29.1 1.0 O A:HOH722 3.7 47.2 1.0 O A:HOH618 3.7 35.8 1.0 O A:HOH625 3.9 33.6 1.0 O3B A:ADP501 4.0 28.9 1.0 NZ A:LYS162 4.0 27.3 1.0 OE1 A:GLU181 4.0 47.9 1.0 O2B A:ADP501 4.2 33.0 1.0 CA A:GLY276 4.5 25.8 1.0 O3A A:ADP501 4.6 28.4 1.0 CB A:ASP274 4.6 22.6 1.0 N A:GLY276 4.7 30.4 1.0 MG A:MG504 4.8 26.9 1.0 CD A:GLU181 5.0 40.5 1.0 CE A:LYS162 5.0 27.6 1.0

R.Zhang, P.J.Mcintyre, P.M.Collins, D.J.Foley, C.Arter, F.Von Delft, R.Bayliss, S.Warriner, A.Nelson. Construction of A Shape-Diverse Fragment Set: Design, Synthesis and Screen Against Aurora-A Kinase. Chemistry V. 25 6831 2019.
ISSN: ISSN 0947-6539
PubMed: 31026091
DOI: 10.1002/CHEM.201900815