Magnesium in PDB 4dhf: Structure of Aurora A Mutant Bound to Biogenidec Cpd 15

All present enzymatic activity of Structure of Aurora A Mutant Bound to Biogenidec Cpd 15:
2.7.11.1;

The structure of Structure of Aurora A Mutant Bound to Biogenidec Cpd 15, PDB code: 4dhf was solved by L.Silvian, D.J.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.68 / 2.80
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	81.590, 81.590, 166.065, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 29.9

The binding sites of Magnesium atom in the Structure of Aurora A Mutant Bound to Biogenidec Cpd 15 (pdb code 4dhf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of Aurora A Mutant Bound to Biogenidec Cpd 15, PDB code: 4dhf:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of Aurora A Mutant Bound to Biogenidec Cpd 15


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Aurora A Mutant Bound to Biogenidec Cpd 15 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:79.6 occ:1.00 OD1 A:ASN261 2.2 48.3 1.0 O1 A:PO4402 2.4 0.0 1.0 CG A:ASN261 3.2 48.1 1.0 P A:PO4402 3.5 0.0 1.0 O2 A:PO4402 3.6 0.0 1.0 ND2 A:ASN261 3.6 47.9 1.0 O A:GLU260 4.1 57.4 1.0 CG A:GLU260 4.1 62.5 1.0 C A:GLU260 4.3 49.8 1.0 O4 A:PO4402 4.3 0.6 1.0 CB A:ASN261 4.4 45.2 1.0 N A:ASN261 4.5 47.5 1.0 CE A:LYS143 4.5 65.4 1.0 NZ A:LYS143 4.6 65.6 1.0 CA A:ASN261 4.6 42.4 1.0 CB A:GLU260 4.6 50.2 1.0 O3 A:PO4402 4.7 0.0 1.0 OD1 A:ASP274 4.8 99.0 1.0 CD A:LYS258 4.8 61.4 1.0 CB A:ASP274 4.9 75.1 1.0 CG A:ASP274 5.0 90.2 1.0

Magnesium binding site 2 out of 2 in the Structure of Aurora A Mutant Bound to Biogenidec Cpd 15


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Aurora A Mutant Bound to Biogenidec Cpd 15 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:68.8 occ:1.00 OD1 B:ASN261 1.9 49.7 1.0 O3 B:PO4402 2.5 0.1 1.0 O4 B:PO4402 3.0 0.8 1.0 CG B:ASN261 3.1 47.9 1.0 OD2 B:ASP274 3.1 91.8 1.0 P B:PO4402 3.2 0.6 1.0 ND2 B:ASN261 3.7 48.1 1.0 CG B:ASP274 3.9 87.7 1.0 O1 B:PO4402 4.0 1.0 1.0 CB B:ASP274 4.1 73.4 1.0 O B:GLU260 4.2 52.6 1.0 CB B:ASN261 4.3 45.3 1.0 CA B:ASN261 4.5 40.4 1.0 O2 B:PO4402 4.5 93.8 1.0 C B:GLU260 4.5 49.8 1.0 N B:ASN261 4.6 44.7 1.0 CG B:GLU260 4.8 62.9 1.0 OD1 B:ASP274 4.9 96.3 1.0

J.Y.Le Brazidec, A.Pasis, B.Tam, C.Boykin, D.Wang, D.J.Marcotte, G.Claassen, J.H.Chong, J.Chao, J.Fan, K.Nguyen, L.Silvian, L.Ling, L.Zhang, M.Choi, M.Teng, N.Pathan, S.Zhao, T.Li, A.Taveras. Structure-Based Design of 2,6,7-Trisubstituted-7H-Pyrrolo[2,3-D]Pyrimidines As Aurora Kinases Inhibitors. Bioorg.Med.Chem.Lett. V. 22 4033 2012.
ISSN: ISSN 0960-894X
PubMed: 22607669
DOI: 10.1016/J.BMCL.2012.04.085