Magnesium in PDB 6r49: Aurora-A in Complex with Shape-Diverse Fragment 39

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 39:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 39, PDB code: 6r49 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)	29.01 / 2.21
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.272, 82.272, 174.043, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 24

The binding sites of Magnesium atom in the Aurora-A in Complex with Shape-Diverse Fragment 39 (pdb code 6r49). 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 39, PDB code: 6r49:
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 39


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 39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:40.1 occ:1.00 O3B A:ADP501 2.0 40.4 1.0 O2A A:ADP501 2.1 35.5 1.0 OD2 A:ASP274 2.1 38.0 1.0 O A:HOH639 2.1 41.0 1.0 OD1 A:ASN261 2.2 35.4 1.0 O A:HOH656 2.2 39.0 1.0 CG A:ASP274 3.1 43.6 1.0 CG A:ASN261 3.1 33.5 1.0 PB A:ADP501 3.2 37.6 1.0 PA A:ADP501 3.3 35.7 1.0 ND2 A:ASN261 3.5 29.9 1.0 O3A A:ADP501 3.5 36.3 1.0 CB A:ASP274 3.7 34.1 1.0 O1B A:ADP501 3.7 39.6 1.0 O A:HOH608 3.7 47.1 1.0 OD1 A:ASP274 4.1 43.2 1.0 O A:HOH654 4.3 40.0 1.0 O5' A:ADP501 4.3 42.5 1.0 O1A A:ADP501 4.4 41.3 1.0 OE1 A:GLU260 4.5 63.8 1.0 C5' A:ADP501 4.5 33.4 1.0 O2B A:ADP501 4.5 36.7 1.0 O A:HOH613 4.5 45.4 1.0 CB A:ASN261 4.5 35.0 1.0 CG A:GLU260 4.6 38.7 1.0 O3' A:ADP501 4.7 35.6 1.0 O A:GLU260 4.9 36.8 1.0 CA A:ASN261 4.9 34.6 1.0 O A:HOH660 4.9 52.1 1.0

Magnesium binding site 2 out of 2 in the Aurora-A in Complex with Shape-Diverse Fragment 39


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 39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:52.2 occ:1.00 O A:HOH670 2.1 65.6 1.0 O A:HOH608 2.1 47.1 1.0 O A:HOH607 2.1 42.4 1.0 O1B A:ADP501 2.5 39.6 1.0 OD1 A:ASP274 2.7 43.2 1.0 O A:HOH662 3.2 47.3 1.0 CG A:ASP274 3.5 43.6 1.0 OD2 A:ASP274 3.5 38.0 1.0 O A:HOH636 3.7 38.4 1.0 PB A:ADP501 3.8 37.6 1.0 CA A:GLY276 4.1 41.2 1.0 NZ A:LYS162 4.2 28.3 1.0 O3B A:ADP501 4.3 40.4 1.0 OE1 A:GLU181 4.4 46.7 1.0 O2B A:ADP501 4.4 36.7 1.0 N A:GLY276 4.5 45.1 1.0 O3A A:ADP501 5.0 36.3 1.0 CB A:ASP274 5.0 34.1 1.0 C A:GLY276 5.0 43.7 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