Magnesium in PDB 4a28: EG5-2

The structure of EG5-2, PDB code: 4a28 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)	29.505 / 2.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.900, 78.390, 92.690, 90.00, 93.16, 90.00
R / Rfree (%)	17.98 / 26.37

The binding sites of Magnesium atom in the EG5-2 (pdb code 4a28). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the EG5-2, PDB code: 4a28:
Jump to Magnesium binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of EG5-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1366 b:24.8 occ:1.00 O A:HOH2049 2.3 25.0 1.0 OG1 A:THR112 2.3 37.1 1.0 O A:HOH2050 2.3 31.4 1.0 O A:HOH2090 2.3 34.2 1.0 O A:HOH2047 2.4 30.8 1.0 O1B A:ADP1365 2.4 30.1 1.0 O3B A:ADP1365 3.2 25.7 1.0 CB A:THR112 3.3 31.2 1.0 PB A:ADP1365 3.3 25.0 1.0 OD2 A:ASP265 3.9 36.7 1.0 N A:THR112 3.9 25.7 1.0 O A:HOH2075 4.0 26.2 1.0 O A:HOH2048 4.1 41.6 1.0 CA A:THR112 4.2 25.6 1.0 O A:HOH2045 4.2 28.3 1.0 OD1 A:ASP265 4.3 50.2 1.0 O3A A:ADP1365 4.4 25.4 1.0 O1A A:ADP1365 4.4 26.2 1.0 CG2 A:THR112 4.4 23.3 1.0 O A:HOH2038 4.5 35.4 1.0 O2B A:ADP1365 4.5 27.9 1.0 CG A:ASP265 4.6 45.4 1.0 O A:HOH2089 4.6 24.0 1.0 CB A:LYS111 4.6 22.6 1.0 PA A:ADP1365 4.7 25.4 1.0 NZ A:LYS111 4.7 21.3 1.0 CE A:LYS111 4.8 23.9 1.0 O2A A:ADP1365 4.8 32.2 1.0 O A:HOH2076 4.9 34.9 1.0 C A:LYS111 4.9 24.7 1.0 OG A:SER232 4.9 39.1 1.0 O A:SER232 5.0 37.1 1.0

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


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of EG5-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1367 b:23.1 occ:1.00 O1B B:ADP1366 2.2 25.5 1.0 OG1 B:THR112 2.2 27.7 1.0 O B:HOH2106 2.3 17.6 1.0 O B:HOH2038 2.3 28.3 1.0 O B:HOH2039 2.3 39.7 1.0 O B:HOH2037 2.5 19.1 1.0 CB B:THR112 3.3 28.7 1.0 PB B:ADP1366 3.5 18.5 1.0 O2B B:ADP1366 3.8 23.0 1.0 N B:THR112 4.0 30.4 1.0 O A:HOH2010 4.0 25.5 1.0 O B:HOH2086 4.1 20.7 1.0 OD2 B:ASP265 4.1 35.0 1.0 CA B:THR112 4.2 25.6 1.0 O3B B:ADP1366 4.2 23.6 1.0 OD1 B:ASP265 4.3 32.9 1.0 O B:HOH2035 4.4 15.9 1.0 O2A B:ADP1366 4.4 19.6 1.0 CG2 B:THR112 4.4 18.9 1.0 O A:HOH2008 4.6 37.2 1.0 CG B:ASP265 4.6 32.5 1.0 O3A B:ADP1366 4.6 24.7 1.0 NZ B:LYS111 4.7 21.7 1.0 CE B:LYS111 4.8 27.4 1.0 PA B:ADP1366 4.8 22.8 1.0 O1A B:ADP1366 4.9 25.6 1.0 CB B:LYS111 4.9 24.8 1.0 C B:LYS111 5.0 25.3 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