Magnesium in PDB 6r4d: Aurora-A in Complex with Shape-Diverse Fragment 58

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 58:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 58, PDB code: 6r4d 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)	28.95 / 2.01
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.760, 82.760, 173.688, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 23.3

The structure of Aurora-A in Complex with Shape-Diverse Fragment 58 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Aurora-A in Complex with Shape-Diverse Fragment 58 (pdb code 6r4d). 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 58, PDB code: 6r4d:
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 58


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 58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:33.7 occ:1.00 O2A A:ADP501 2.0 30.1 1.0 O3B A:ADP501 2.1 39.1 1.0 OD2 A:ASP274 2.1 37.1 1.0 O A:HOH655 2.1 33.4 1.0 OD1 A:ASN261 2.2 33.2 1.0 O A:HOH686 2.2 41.1 1.0 CG A:ASP274 3.1 43.4 1.0 PB A:ADP501 3.2 38.2 1.0 CG A:ASN261 3.2 35.5 1.0 PA A:ADP501 3.3 33.2 1.0 O3A A:ADP501 3.5 34.8 1.0 ND2 A:ASN261 3.6 32.2 1.0 CB A:ASP274 3.7 30.1 1.0 O1B A:ADP501 3.7 34.1 1.0 O A:HOH605 3.7 45.1 1.0 OD1 A:ASP274 4.1 39.6 1.0 O A:HOH669 4.3 34.2 1.0 O5' A:ADP501 4.3 33.6 1.0 O1A A:ADP501 4.4 36.0 1.0 OE1 A:GLU260 4.4 74.1 1.0 C5' A:ADP501 4.4 32.4 1.0 O A:HOH630 4.5 42.1 1.0 O2B A:ADP501 4.5 33.5 1.0 CB A:ASN261 4.6 33.1 1.0 CG A:GLU260 4.6 45.3 1.0 O A:HOH671 4.6 49.6 1.0 O3' A:ADP501 4.6 31.6 1.0 O A:GLU260 4.8 38.0 1.0 CA A:ASN261 4.9 33.4 1.0

Magnesium binding site 2 out of 2 in the Aurora-A in Complex with Shape-Diverse Fragment 58


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 58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:58.5 occ:1.00 O A:HOH605 2.1 45.1 1.0 O1B A:ADP501 2.2 34.1 1.0 O A:HOH691 2.7 61.9 1.0 OD1 A:ASP274 2.9 39.6 1.0 PB A:ADP501 3.6 38.2 1.0 NZ A:LYS162 3.7 31.0 1.0 CG A:ASP274 3.8 43.4 1.0 OD2 A:ASP274 3.8 37.1 1.0 O A:HOH629 3.9 39.2 1.0 CA A:GLY276 4.0 40.3 1.0 OE1 A:GLU181 4.1 38.7 1.0 O2B A:ADP501 4.3 33.5 1.0 O3B A:ADP501 4.3 39.1 1.0 N A:GLY276 4.4 42.9 1.0 CE A:LYS162 4.6 34.4 1.0 O3A A:ADP501 4.7 34.8 1.0 OE2 A:GLU181 4.7 37.3 1.0 CD A:GLU181 4.8 41.8 1.0 O A:PHE144 4.9 92.6 1.0 C A:GLY276 5.0 38.4 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