Magnesium in PDB 6r4b: Aurora-A in Complex with Shape-Diverse Fragment 56

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 56:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 56, PDB code: 6r4b 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)	29.06 / 2.15
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.851, 81.851, 174.371, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 23

The structure of Aurora-A in Complex with Shape-Diverse Fragment 56 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Magnesium atom in the Aurora-A in Complex with Shape-Diverse Fragment 56 (pdb code 6r4b). 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 56, PDB code: 6r4b:
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 56


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 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:46.7 occ:1.00 O A:HOH622 1.8 43.0 1.0 O3B A:ADP501 2.0 45.5 1.0 O A:HOH632 2.0 47.0 1.0 O2A A:ADP501 2.1 39.6 1.0 OD2 A:ASP274 2.1 41.3 1.0 OD1 A:ASN261 2.2 38.9 1.0 CG A:ASP274 3.2 52.0 1.0 PB A:ADP501 3.2 44.4 1.0 CG A:ASN261 3.2 40.9 1.0 PA A:ADP501 3.3 38.1 1.0 O3A A:ADP501 3.5 38.2 1.0 ND2 A:ASN261 3.6 35.7 1.0 O A:HOH603 3.7 54.2 1.0 CB A:ASP274 3.8 42.3 1.0 O1B A:ADP501 3.8 46.5 1.0 OD1 A:ASP274 4.2 52.8 1.0 O A:HOH605 4.2 59.6 1.0 O A:HOH604 4.4 50.1 1.0 O5' A:ADP501 4.4 43.7 1.0 O1A A:ADP501 4.4 48.5 1.0 O2B A:ADP501 4.5 43.1 1.0 C5' A:ADP501 4.6 43.5 1.0 CB A:ASN261 4.6 41.4 1.0 O3' A:ADP501 4.8 44.6 1.0 O A:HOH646 4.9 63.6 1.0 O A:GLU260 4.9 42.5 1.0 MG A:MG503 4.9 58.0 1.0 CA A:ASN261 5.0 41.9 1.0

Magnesium binding site 2 out of 2 in the Aurora-A in Complex with Shape-Diverse Fragment 56


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 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:58.0 occ:1.00 O A:HOH603 1.9 54.2 1.0 O A:HOH611 1.9 47.1 1.0 O1B A:ADP501 2.3 46.5 1.0 OD1 A:ASP274 2.6 52.8 1.0 CG A:ASP274 3.4 52.0 1.0 OD2 A:ASP274 3.4 41.3 1.0 O A:HOH618 3.4 47.0 1.0 PB A:ADP501 3.6 44.4 1.0 O A:HOH628 3.8 40.9 1.0 NZ A:LYS162 4.1 40.8 1.0 O3B A:ADP501 4.1 45.5 1.0 CA A:GLY276 4.3 46.8 1.0 OE1 A:GLU181 4.3 57.0 1.0 O2B A:ADP501 4.3 43.1 1.0 N A:GLY276 4.6 47.6 1.0 O3A A:ADP501 4.8 38.2 1.0 CB A:ASP274 4.9 42.3 1.0 MG A:MG502 4.9 46.7 1.0 O A:HOH604 5.0 50.1 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