Magnesium in PDB 5lxm: Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2

All present enzymatic activity of Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2:
2.7.11.1;

The structure of Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2, PDB code: 5lxm was solved by P.J.Mcintyre, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.98 / 2.08
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.780, 79.780, 140.260, 90.00, 90.00, 120.00
R / Rfree (%)	20 / 24.3

The structure of Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2 (pdb code 5lxm). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2, PDB code: 5lxm:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg509 b:0.2 occ:1.00 O2A A:ADP501 2.0 84.0 1.0 O A:HOH651 2.0 69.0 1.0 O A:HOH654 2.2 65.4 1.0 O3B A:ADP501 2.2 0.9 1.0 OD2 A:ASP274 2.4 78.8 1.0 OD1 A:ASN261 2.7 46.2 1.0 PA A:ADP501 3.2 78.3 1.0 CG A:ASP274 3.3 78.7 1.0 PB A:ADP501 3.4 0.9 1.0 O A:HOH646 3.4 89.5 1.0 O3A A:ADP501 3.5 62.4 1.0 CG A:ASN261 3.6 43.5 1.0 O5' A:ADP501 3.7 93.8 1.0 O1B A:ADP501 3.9 0.8 1.0 ND2 A:ASN261 3.9 44.3 1.0 CB A:ASP274 3.9 62.4 1.0 OD1 A:ASP274 4.1 72.4 1.0 O A:HOH643 4.3 77.5 1.0 O A:HOH624 4.3 71.6 1.0 CE A:LYS258 4.5 65.6 1.0 O1A A:ADP501 4.5 74.2 1.0 O A:HOH631 4.5 70.7 1.0 MG A:MG510 4.6 0.3 1.0 OD2 A:ASP256 4.6 64.7 1.0 O2B A:ADP501 4.7 0.4 1.0 NZ A:LYS258 4.8 71.0 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Aurora-A Bound to A Hydrocarbon-Stapled Proteomimetic of TPX2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg510 b:0.3 occ:1.00 O1B A:ADP501 2.3 0.8 1.0 OD1 A:ASP274 2.5 72.4 1.0 O A:HOH631 2.5 70.7 1.0 C4 A:PEG505 2.7 0.5 1.0 O4 A:PEG505 2.9 0.0 1.0 PB A:ADP501 3.2 0.9 1.0 CG A:ASP274 3.2 78.7 1.0 OD2 A:ASP274 3.3 78.8 1.0 CA A:GLY276 3.4 52.1 1.0 O3B A:ADP501 3.4 0.9 1.0 O2B A:ADP501 3.8 0.4 1.0 NZ A:LYS162 3.9 58.4 1.0 N A:GLY276 4.0 46.3 1.0 C3 A:PEG505 4.0 0.6 1.0 C A:GLY276 4.1 60.1 1.0 C2 A:PEG505 4.2 95.0 1.0 O2 A:PEG505 4.3 98.8 1.0 O A:GLY276 4.3 66.0 1.0 OE1 A:GLU181 4.4 58.6 1.0 O3A A:ADP501 4.6 62.4 1.0 MG A:MG509 4.6 0.2 1.0 CB A:ASP274 4.7 62.4 1.0 O2A A:ADP501 4.7 84.0 1.0 O A:HOH651 4.8 69.0 1.0 OE2 A:GLU181 4.8 56.7 1.0 CD A:GLU181 4.9 55.4 1.0 N A:TRP277 4.9 49.2 1.0 C1 A:PEG505 4.9 91.3 1.0 O1 A:PEG505 4.9 91.8 1.0 CE A:LYS162 5.0 67.5 1.0

Y.K.Rennie, P.J.Mcintyre, T.Akindele, R.Bayliss, A.G.Jamieson. A TPX2 Proteomimetic Has Enhanced Affinity For Aurora-A Due to Hydrocarbon Stapling of A Helix. Acs Chem. Biol. V. 11 3383 2016.
ISSN: ESSN 1554-8937
PubMed: 27775325
DOI: 10.1021/ACSCHEMBIO.6B00727