Magnesium in PDB 6i2u: Aurora-A Kinase Domain in Complex with Coenzyme A

All present enzymatic activity of Aurora-A Kinase Domain in Complex with Coenzyme A:
2.7.11.1;

The structure of Aurora-A Kinase Domain in Complex with Coenzyme A, PDB code: 6i2u was solved by S.G.Burgess, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.57 / 2.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.890, 80.890, 173.340, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 25.2

The binding sites of Magnesium atom in the Aurora-A Kinase Domain in Complex with Coenzyme A (pdb code 6i2u). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Aurora-A Kinase Domain in Complex with Coenzyme A, PDB code: 6i2u:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Aurora-A Kinase Domain in Complex with Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Aurora-A Kinase Domain in Complex with Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:59.5 occ:1.00 O A:HOH603 1.8 49.9 1.0 OD1 A:ASP274 2.5 66.9 1.0 O5A A:COA501 2.5 67.7 1.0 O A:HOH604 2.5 58.2 1.0 O A:HOH605 2.7 64.6 1.0 CG A:ASP274 3.4 62.0 1.0 OD2 A:ASP274 3.5 58.1 1.0 CA A:GLY276 3.7 66.6 1.0 P2A A:COA501 3.9 57.6 1.0 N A:GLY276 4.0 63.8 1.0 NZ A:LYS162 4.0 60.4 1.0 O4A A:COA501 4.2 63.3 1.0 OE1 A:GLU181 4.2 63.8 1.0 C A:GLY276 4.7 68.1 1.0 O3A A:COA501 4.8 69.9 1.0 CB A:ASP274 4.9 59.4 1.0

Magnesium binding site 2 out of 4 in the Aurora-A Kinase Domain in Complex with Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Aurora-A Kinase Domain in Complex with Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:56.8 occ:1.00 O4A A:COA501 1.9 63.3 1.0 OD1 A:ASN261 2.2 60.2 1.0 OD2 A:ASP274 2.3 58.1 1.0 O2A A:COA501 2.3 59.6 1.0 O A:HOH619 2.4 58.9 1.0 CG A:ASN261 3.2 56.4 1.0 P2A A:COA501 3.2 57.6 1.0 CG A:ASP274 3.4 62.0 1.0 ND2 A:ASN261 3.6 48.8 1.0 P1A A:COA501 3.6 56.2 1.0 O3A A:COA501 3.9 69.9 1.0 O A:HOH603 3.9 49.9 1.0 CB A:ASP274 4.0 59.4 1.0 O5A A:COA501 4.1 67.7 1.0 C5B A:COA501 4.1 65.2 1.0 O6A A:COA501 4.2 68.0 1.0 OD1 A:ASP274 4.4 66.9 1.0 O5B A:COA501 4.5 60.1 1.0 O A:GLU260 4.5 57.1 1.0 CB A:ASN261 4.6 53.6 1.0 CB A:GLU260 4.6 63.6 1.0 O1A A:COA501 4.7 58.4 1.0 C A:GLU260 4.8 59.5 1.0 CA A:ASN261 4.9 55.8 1.0 N A:ASN261 4.9 57.3 1.0

Magnesium binding site 3 out of 4 in the Aurora-A Kinase Domain in Complex with Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Aurora-A Kinase Domain in Complex with Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg504 b:93.8 occ:1.00 O A:HOH602 2.5 63.9 1.0 OE2 A:GLU330 3.4 75.8 1.0 CD A:GLU330 4.4 76.2 1.0 OE1 A:GLU330 4.6 77.8 1.0 O A:GLY325 4.6 63.2 1.0 OE2 A:GLU321 4.8 65.0 1.0 CD A:PRO327 5.0 60.9 1.0

Magnesium binding site 4 out of 4 in the Aurora-A Kinase Domain in Complex with Coenzyme A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Aurora-A Kinase Domain in Complex with Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg505 b:74.3 occ:1.00 CD2 A:LEU159 4.1 61.8 1.0 CZ2 A:TRP128 4.2 85.0 1.0 CD1 A:PHE157 4.3 66.5 1.0 CG A:PHE157 4.4 63.9 1.0 CB A:PHE157 4.5 61.0 1.0 CH2 A:TRP128 4.7 83.9 1.0 CE1 A:PHE157 4.7 66.2 1.0 CE2 A:TRP128 4.8 88.5 1.0 CD2 A:PHE157 5.0 67.1 1.0 CG A:GLU152 5.0 68.4 1.0 CB A:GLU152 5.0 66.2 1.0

Y.Tsuchiya, D.P.Byrne, S.G.Burgess, J.Bormann, J.Bakovic, Y.Huang, A.Zhyvoloup, B.Y.K.Yu, S.Peak-Chew, T.Tran, F.Bellany, A.B.Tabor, A.E.Chan, L.Guruprasad, O.Garifulin, V.Filonenko, M.Vonderach, S.Ferries, C.E.Eyers, J.Carroll, M.Skehel, R.Bayliss, P.A.Eyers, I.Gout. Covalent Aurora A Regulation By the Metabolic Integrator Coenzyme A. Redox Biol V. 28 01318 2019.
ISSN: ISSN 2213-2317
PubMed: 31546169
DOI: 10.1016/J.REDOX.2019.101318