Magnesium in PDB 4a1z: EG5-1

The structure of EG5-1, PDB code: 4a1z was solved by S.K.Talapatra, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.232 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.484, 78.390, 93.265, 90.00, 93.47, 90.00
R / Rfree (%)	17.34 / 25.74

The binding sites of Magnesium atom in the EG5-1 (pdb code 4a1z). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the EG5-1, PDB code: 4a1z:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the EG5-1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of EG5-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1365 b:30.0 occ:1.00 O A:HOH2047 2.1 30.0 1.0 O A:HOH2049 2.2 30.0 1.0 O A:HOH2048 2.3 8.4 1.0 OG1 A:THR112 2.3 9.3 1.0 O1B A:ADP2601 2.4 12.1 1.0 O A:HOH2090 2.6 12.1 1.0 PB A:ADP2601 3.3 14.2 1.0 O A:HOH2071 3.4 11.4 1.0 O3B A:ADP2601 3.5 10.0 1.0 CB A:THR112 3.6 8.8 1.0 OD2 A:ASP265 3.8 12.1 1.0 O A:HOH2076 3.9 12.9 1.0 O A:HOH2045 4.0 10.1 1.0 N A:THR112 4.0 11.6 1.0 O2B A:ADP2601 4.1 13.1 1.0 CE A:LYS111 4.1 11.5 1.0 OD1 A:ASP265 4.1 17.4 1.0 CA A:THR112 4.4 11.3 1.0 CG A:ASP265 4.4 12.5 1.0 NZ A:LYS111 4.4 10.3 1.0 CB A:LYS111 4.5 8.4 1.0 CG2 A:THR112 4.6 7.8 1.0 O3A A:ADP2601 4.7 9.9 1.0 O1A A:ADP2601 4.7 8.9 1.0 O A:HOH2072 4.8 17.0 1.0 O A:SER232 4.9 20.4 1.0 C A:LYS111 4.9 13.9 1.0

Magnesium binding site 2 out of 2 in the EG5-1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of EG5-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1365 b:30.0 occ:1.00 O B:HOH2030 2.1 8.9 1.0 O1B B:ADP2600 2.3 13.5 1.0 OG1 B:THR112 2.3 9.1 1.0 O B:HOH2080 2.5 30.0 1.0 O B:HOH2029 2.7 8.6 1.0 CB B:THR112 3.3 9.6 1.0 O2A B:ADP2600 3.3 16.9 1.0 PB B:ADP2600 3.4 18.7 1.0 O2B B:ADP2600 3.5 16.8 1.0 O A:HOH2013 3.7 12.7 1.0 PA B:ADP2600 4.0 15.7 1.0 CG2 B:THR112 4.1 8.2 1.0 O3A B:ADP2600 4.1 12.2 1.0 O A:HOH2011 4.2 8.2 1.0 O1A B:ADP2600 4.3 15.8 1.0 N B:THR112 4.5 11.7 1.0 CA B:THR112 4.5 10.4 1.0 O3B B:ADP2600 4.7 14.0 1.0 O A:LYS34 4.8 17.2 1.0 OD2 B:ASP265 4.9 11.2 1.0

S.K.Talapatra, N.G.Anthony, S.P.Mackay, F.Kozielski. The Mitotic Kinesin EG5 Overcomes Inhibition to the Phase I/II Clinical Candidate SB743921 By An Allosteric Resistance Mechanism. J.Med.Chem. V. 56 6317 2013.
ISSN: ISSN 0022-2623
PubMed: 23875972
DOI: 10.1021/JM4006274