Magnesium in PDB 2xae: Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid, PDB code: 2xae was solved by H.Y.K.Kaan, J.Weiss, D.Menger, V.Ulaganathan, K.Tkocz, C.Laggner, F.Popowycz, B.Joseph, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.60
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	96.770, 96.770, 124.751, 90.00, 90.00, 120.00
R / Rfree (%)	18.14 / 25.708

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid (pdb code 2xae). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid, PDB code: 2xae:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid


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 Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1366 b:40.9 occ:1.00 O A:HOH2037 2.1 36.0 1.0 O A:HOH2126 2.1 39.8 1.0 O A:HOH2038 2.3 41.0 1.0 O A:HOH2124 2.5 23.2 1.0 OG1 A:THR112 2.6 23.3 1.0 O1B A:ADP1367 2.7 24.7 1.0 O3B A:ADP1367 3.5 22.6 1.0 PB A:ADP1367 3.6 22.4 1.0 CB A:THR112 3.7 22.1 1.0 O A:SER232 3.8 42.1 1.0 OG A:SER232 3.9 42.7 0.5 O A:HOH2036 4.2 50.3 1.0 O A:HOH2086 4.6 33.4 1.0 O1A A:ADP1367 4.6 39.0 1.0 O2B A:ADP1367 4.6 21.1 1.0 CG2 A:THR112 4.6 22.6 1.0 N A:THR112 4.6 21.9 1.0 C A:SER232 4.6 41.0 1.0 OD2 A:ASP265 4.7 38.4 1.0 O3A A:ADP1367 4.8 28.1 1.0 CA A:THR112 4.8 22.4 1.0 OD1 A:ASP265 4.8 37.8 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid


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 Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1366 b:23.6 occ:1.00 O B:HOH2052 1.9 34.4 1.0 O B:HOH2153 2.2 21.3 1.0 O B:HOH2111 2.4 31.8 1.0 O1B B:ADP1367 2.4 17.5 1.0 O B:HOH2155 2.5 19.1 1.0 OG1 B:THR112 2.5 17.0 1.0 O3B B:ADP1367 3.3 23.1 1.0 PB B:ADP1367 3.4 23.2 1.0 CB B:THR112 3.4 18.6 1.0 O1A B:ADP1367 4.1 38.9 1.0 OG B:SER232 4.1 40.8 1.0 O B:SER232 4.2 38.9 1.0 N B:THR112 4.3 19.5 1.0 O B:HOH2051 4.3 39.1 1.0 CG2 B:THR112 4.4 16.3 1.0 O3A B:ADP1367 4.4 23.6 1.0 O B:HOH2154 4.4 32.9 1.0 CA B:THR112 4.5 19.0 1.0 O2B B:ADP1367 4.5 21.4 1.0 OD2 B:ASP265 4.6 36.9 1.0 O B:HOH2120 4.6 41.2 1.0 PA B:ADP1367 4.7 37.6 1.0 OD1 B:ASP265 5.0 39.1 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((S)-2-Methyl-1,1-Diphenylbutylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1365 b:79.8 occ:1.00 O C:HOH2023 1.9 31.5 1.0 O C:HOH2081 2.0 36.8 1.0 O C:HOH2080 2.1 31.4 1.0 O1B C:ADP1366 2.3 38.2 1.0 O C:HOH2048 2.5 48.5 1.0 O3B C:ADP1366 2.9 38.6 1.0 OG1 C:THR112 3.0 32.2 1.0 PB C:ADP1366 3.1 32.3 1.0 O C:HOH2022 3.8 61.3 1.0 O C:HOH2021 3.8 31.3 1.0 O1A C:ADP1366 3.9 55.2 1.0 CB C:THR112 4.0 34.0 1.0 O2B C:ADP1366 4.1 35.1 1.0 OG C:SER232 4.1 47.9 1.0 NZ C:LYS111 4.2 24.3 1.0 O C:SER232 4.2 43.8 1.0 O C:HOH2079 4.3 46.5 1.0 O3A C:ADP1366 4.3 42.7 1.0 N C:THR112 4.4 33.8 1.0 PA C:ADP1366 4.5 56.1 1.0 OD2 C:ASP265 4.7 44.1 1.0 CA C:THR112 4.8 33.8 1.0 OD1 C:ASP265 4.8 45.8 1.0 CB C:LYS111 4.9 34.0 1.0 O2A C:ADP1366 5.0 53.8 1.0

H.Y.K.Kaan, J.Weiss, D.Menger, V.Ulaganathan, K.Tkocz, C.Laggner, F.Popowycz, B.Joseph, F.Kozielski. Structure-Activity Relationship and Multidrug Resistance Study of New S-Trityl-L-Cysteine Derivatives As Inhibitors of EG5. J.Med.Chem. V. 54 1576 2011.
ISSN: ISSN 0022-2623
PubMed: 21344920
DOI: 10.1021/JM100991M