Magnesium in PDB 6r4c: Aurora-A in Complex with Shape-Diverse Fragment 57

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 57:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 57, PDB code: 6r4c 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)	29.89 / 2.04
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.586, 81.586, 175.625, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 22.6

The structure of Aurora-A in Complex with Shape-Diverse Fragment 57 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Magnesium atom in the Aurora-A in Complex with Shape-Diverse Fragment 57 (pdb code 6r4c). 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 57, PDB code: 6r4c:
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 57


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 57 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:37.5 occ:1.00 O3B A:ADP501 2.0 39.9 1.0 OD2 A:ASP274 2.1 37.0 1.0 O2A A:ADP501 2.1 35.5 1.0 O A:HOH654 2.2 34.4 1.0 OD1 A:ASN261 2.2 37.3 1.0 O A:HOH676 2.4 38.5 1.0 CG A:ASP274 3.1 41.1 1.0 PB A:ADP501 3.2 41.0 1.0 CG A:ASN261 3.2 37.7 1.0 PA A:ADP501 3.3 37.1 1.0 O3A A:ADP501 3.5 35.0 1.0 ND2 A:ASN261 3.6 31.3 1.0 CB A:ASP274 3.7 31.2 1.0 O A:HOH627 3.8 38.0 1.0 O1B A:ADP501 3.8 41.4 1.0 OD1 A:ASP274 4.2 42.5 1.0 O A:HOH606 4.3 47.5 1.0 O A:HOH650 4.4 40.1 1.0 O5' A:ADP501 4.4 39.5 1.0 O1A A:ADP501 4.4 42.3 1.0 O A:HOH620 4.4 45.6 1.0 O2B A:ADP501 4.5 37.1 1.0 C5' A:ADP501 4.5 29.4 1.0 CB A:ASN261 4.6 37.2 1.0 MG A:MG503 4.8 41.3 1.0 O3' A:ADP501 4.8 38.5 1.0 O A:GLU260 4.9 37.1 1.0 CA A:ASN261 5.0 34.4 1.0

Magnesium binding site 2 out of 2 in the Aurora-A in Complex with Shape-Diverse Fragment 57


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 57 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:41.3 occ:1.00 O A:HOH683 1.9 45.2 1.0 O A:HOH627 2.0 38.0 1.0 O1B A:ADP501 2.2 41.4 1.0 O A:HOH602 2.5 38.9 1.0 OD1 A:ASP274 2.5 42.5 1.0 CG A:ASP274 3.3 41.1 1.0 OD2 A:ASP274 3.3 37.0 1.0 PB A:ADP501 3.4 41.0 1.0 O A:HOH623 3.5 41.4 1.0 O3B A:ADP501 3.9 39.9 1.0 O A:HOH628 3.9 33.2 1.0 NZ A:LYS162 4.0 30.7 1.0 O2B A:ADP501 4.1 37.1 1.0 OE1 A:GLU181 4.3 58.4 1.0 O3A A:ADP501 4.6 35.0 1.0 CA A:GLY276 4.7 39.2 1.0 MG A:MG502 4.8 37.5 1.0 CB A:ASP274 4.8 31.2 1.0 N A:GLY276 4.9 40.2 1.0 CE A:LYS162 4.9 43.9 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