Magnesium in PDB 2x2r: Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((4-Chlorophenyl)Diphenylmethylthio)Propanoic Acid

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((4-Chlorophenyl)Diphenylmethylthio)Propanoic Acid, PDB code: 2x2r was solved by H.Y.K.Kaan, J.Weiss, D.Menger, V.Ulaganathan, 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)	29.411 / 2.20
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	96.350, 96.350, 124.400, 90.00, 90.00, 120.00
R / Rfree (%)	17.24 / 21.56

The binding sites of Magnesium atom in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((4-Chlorophenyl)Diphenylmethylthio)Propanoic Acid (pdb code 2x2r). 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-((4-Chlorophenyl)Diphenylmethylthio)Propanoic Acid, PDB code: 2x2r:
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-((4-Chlorophenyl)Diphenylmethylthio)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-((4-Chlorophenyl)Diphenylmethylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1368 b:23.9 occ:1.00 O1B A:ADP1366 2.1 16.4 1.0 O A:HOH2221 2.2 16.5 1.0 OG1 A:THR112 2.2 17.3 1.0 O A:HOH2103 2.3 22.6 1.0 O A:HOH2270 2.3 20.9 1.0 O A:HOH2274 2.4 20.7 1.0 CB A:THR112 3.1 22.2 1.0 PB A:ADP1366 3.2 18.5 1.0 O3B A:ADP1366 3.4 18.5 1.0 N A:THR112 3.9 19.1 1.0 O1A A:ADP1366 4.1 22.9 1.0 O A:HOH2222 4.1 18.1 1.0 CA A:THR112 4.1 18.3 1.0 O A:HOH2202 4.1 33.1 1.0 OD2 A:ASP265 4.2 25.3 1.0 CG2 A:THR112 4.2 24.7 1.0 O3A A:ADP1366 4.2 18.0 1.0 O2B A:ADP1366 4.2 20.3 1.0 O A:HOH2101 4.3 15.7 1.0 OD1 A:ASP265 4.4 20.6 1.0 O A:HOH2191 4.5 30.1 1.0 O A:SER232 4.5 28.9 1.0 PA A:ADP1366 4.5 21.4 1.0 O A:HOH2281 4.6 29.0 1.0 O2A A:ADP1366 4.6 20.9 1.0 CG A:ASP265 4.7 25.6 1.0 O A:HOH2220 4.8 19.1 1.0 CB A:LYS111 4.9 16.1 1.0 O A:HOH2276 4.9 25.1 1.0 CE A:LYS111 5.0 18.1 1.0 C A:LYS111 5.0 20.5 1.0 NZ A:LYS111 5.0 15.3 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((4-Chlorophenyl)Diphenylmethylthio)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-((4-Chlorophenyl)Diphenylmethylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1368 b:22.5 occ:1.00 O1B B:ADP1366 2.2 20.7 1.0 OG1 B:THR112 2.2 21.6 1.0 O B:HOH2225 2.3 19.1 1.0 O B:HOH2275 2.3 15.7 1.0 O B:HOH2277 2.3 18.3 1.0 O B:HOH2104 2.3 17.9 1.0 CB B:THR112 3.2 23.5 1.0 PB B:ADP1366 3.3 16.7 1.0 O3B B:ADP1366 3.5 21.4 1.0 N B:THR112 3.9 20.5 1.0 O B:HOH2210 4.0 28.8 1.0 O1A B:ADP1366 4.1 21.2 1.0 OD2 B:ASP265 4.1 25.0 1.0 CA B:THR112 4.1 20.6 1.0 O B:HOH2227 4.2 16.5 1.0 CG2 B:THR112 4.3 16.7 1.0 O3A B:ADP1366 4.4 20.0 1.0 O2B B:ADP1366 4.4 18.7 1.0 O B:HOH2101 4.4 15.7 1.0 OD1 B:ASP265 4.4 22.4 1.0 O B:HOH2144 4.4 28.5 1.0 PA B:ADP1366 4.5 20.6 1.0 O B:SER232 4.5 25.1 1.0 O B:HOH2200 4.6 19.1 1.0 O2A B:ADP1366 4.6 24.1 1.0 CG B:ASP265 4.6 25.9 1.0 O B:HOH2224 4.7 22.4 1.0 O B:HOH2273 4.8 27.0 1.0 CB B:LYS111 4.9 16.8 1.0 O B:HOH2211 4.9 13.8 1.0 C B:LYS111 4.9 21.8 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-2-Amino-3-((4-Chlorophenyl)Diphenylmethylthio)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-((4-Chlorophenyl)Diphenylmethylthio)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1368 b:37.3 occ:1.00 O1B C:ADP1366 2.2 28.4 1.0 O C:HOH2138 2.2 26.6 1.0 O C:HOH2166 2.3 26.3 1.0 O C:HOH2167 2.3 31.7 1.0 O C:HOH2121 2.3 30.0 1.0 OG1 C:THR112 2.3 28.1 1.0 CB C:THR112 3.2 25.5 1.0 PB C:ADP1366 3.3 29.1 1.0 O3B C:ADP1366 3.5 32.0 1.0 O C:HOH2124 3.9 40.8 1.0 N C:THR112 4.0 29.4 1.0 O1A C:ADP1366 4.1 30.8 1.0 OD2 C:ASP265 4.2 29.4 1.0 O C:HOH2057 4.2 22.7 1.0 CA C:THR112 4.2 30.3 1.0 O C:HOH2139 4.3 27.5 1.0 O C:SER232 4.3 33.5 1.0 CG2 C:THR112 4.3 30.3 1.0 O3A C:ADP1366 4.4 25.0 1.0 O2B C:ADP1366 4.4 23.4 1.0 O C:HOH2172 4.4 38.0 1.0 O C:HOH2054 4.4 33.8 1.0 OD1 C:ASP265 4.5 28.0 1.0 PA C:ADP1366 4.5 31.0 1.0 O2A C:ADP1366 4.6 33.2 1.0 CG C:ASP265 4.8 28.2 1.0 O C:HOH2164 4.8 28.8 1.0 O C:HOH2136 5.0 25.8 1.0 CB C:LYS111 5.0 25.0 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