Magnesium in PDB 4a51: Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride

The structure of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride, PDB code: 4a51 was solved by H.Y.K.Kaan, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.991 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	145.840, 156.400, 170.160, 90.00, 90.00, 90.00
R / Rfree (%)	22.06 / 28.04

The structure of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride also contains other interesting chemical elements:

Chlorine

(Cl)

14 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride (pdb code 4a51). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 7 binding sites of Magnesium where determined in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride, PDB code: 4a51:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7;

Magnesium binding site 1 out of 7 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:35.4 occ:1.00 O A:HOH2032 2.1 30.1 1.0 OG1 A:THR112 2.3 41.6 1.0 O A:HOH2014 2.5 25.8 1.0 O A:HOH2013 2.6 38.8 1.0 O1B A:ADP601 2.6 37.9 1.0 O A:HOH2012 2.7 35.1 1.0 OD1 A:ASP265 3.5 50.2 1.0 CB A:THR112 3.5 45.5 1.0 OD2 A:ASP265 3.6 47.5 1.0 PB A:ADP601 3.6 37.4 1.0 N A:THR112 3.9 38.7 1.0 CG A:ASP265 4.0 48.9 1.0 O3B A:ADP601 4.1 34.3 1.0 O2B A:ADP601 4.1 40.1 1.0 CA A:THR112 4.1 42.5 1.0 NZ A:LYS111 4.3 31.0 1.0 CG A:LYS111 4.5 37.5 1.0 CG2 A:THR112 4.7 38.6 1.0 C A:LYS111 4.7 40.9 1.0 CE A:LYS111 4.8 37.5 1.0 O A:LEU266 4.8 37.6 1.0 O A:SER232 4.9 49.4 1.0 O3A A:ADP601 5.0 34.2 1.0

Magnesium binding site 2 out of 7 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg701 b:37.2 occ:1.00 O B:HOH2008 2.3 36.5 1.0 O B:HOH2009 2.4 35.2 1.0 O1B B:ADP601 2.5 36.4 1.0 OG1 B:THR112 2.6 38.3 1.0 O3B B:ADP601 3.2 35.3 1.0 PB B:ADP601 3.2 39.2 1.0 O B:HOH2025 3.4 42.0 1.0 CB B:THR112 3.8 42.4 1.0 O B:SER232 3.9 43.5 1.0 O3A B:ADP601 4.3 38.6 1.0 O1A B:ADP601 4.3 47.5 1.0 O2B B:ADP601 4.3 42.9 1.0 OG B:SER232 4.3 57.0 1.0 N B:THR112 4.5 39.4 1.0 NZ B:LYS111 4.5 31.1 1.0 OD1 B:ASP265 4.7 57.5 1.0 C B:SER232 4.7 45.8 1.0 CA B:THR112 4.7 41.7 1.0 PA B:ADP601 4.8 40.1 1.0 CG2 B:THR112 4.8 37.8 1.0 OD2 B:ASP265 4.9 49.0 1.0 O B:HOH2026 5.0 49.6 1.0

Magnesium binding site 3 out of 7 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg701 b:40.4 occ:1.00 O C:HOH2021 2.3 31.1 1.0 OG1 C:THR112 2.4 35.7 1.0 O1B C:ADP601 2.4 36.1 1.0 O C:HOH2020 2.5 44.7 1.0 O2A C:ADP601 2.7 40.8 1.0 CB C:THR112 2.9 35.5 1.0 PB C:ADP601 3.4 32.7 1.0 O3B C:ADP601 3.5 32.6 1.0 CG2 C:THR112 3.8 33.7 1.0 PA C:ADP601 4.0 37.1 1.0 OG C:SER232 4.2 57.5 1.0 O3A C:ADP601 4.2 30.8 1.0 CA C:THR112 4.2 40.9 1.0 N C:THR112 4.3 40.9 1.0 O1A C:ADP601 4.6 36.6 1.0 O2B C:ADP601 4.7 35.6 1.0

Magnesium binding site 4 out of 7 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg701 b:35.3 occ:1.00 OG1 D:THR112 2.2 36.9 1.0 O D:HOH2015 2.3 27.9 1.0 O D:HOH2030 2.5 34.5 1.0 O1B D:ADP601 2.5 31.2 1.0 OD1 D:ASP265 3.3 41.5 1.0 OD2 D:ASP265 3.4 44.4 1.0 CB D:THR112 3.5 37.0 1.0 N D:THR112 3.7 35.5 1.0 PB D:ADP601 3.7 34.1 1.0 CG D:ASP265 3.7 46.3 1.0 CB D:LYS111 4.1 30.8 1.0 CA D:THR112 4.1 38.4 1.0 O2B D:ADP601 4.1 36.5 1.0 CE D:LYS111 4.3 29.6 1.0 O3B D:ADP601 4.4 36.3 1.0 NZ D:LYS111 4.5 32.6 1.0 CG2 D:THR112 4.5 29.9 1.0 C D:LYS111 4.6 38.7 1.0 O D:LEU266 4.7 33.6 1.0 O D:SER232 4.8 46.5 1.0 O1A D:ADP601 4.8 45.3 1.0 CA D:LYS111 4.9 31.6 1.0

Magnesium binding site 5 out of 7 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg701 b:50.8 occ:1.00 O E:HOH2010 2.2 37.1 1.0 O E:HOH2011 2.4 57.8 1.0 O1B E:ADP601 2.5 45.1 1.0 OG1 E:THR112 2.7 52.6 1.0 CB E:THR112 3.7 52.1 1.0 PB E:ADP601 3.8 53.8 1.0 O E:SER232 4.0 57.2 1.0 O3B E:ADP601 4.2 49.5 1.0 OG E:SER232 4.3 65.9 1.0 O1A E:ADP601 4.3 49.5 1.0 OD2 E:ASP265 4.4 56.7 1.0 CG2 E:THR112 4.6 49.7 1.0 O2B E:ADP601 4.6 49.3 1.0 N E:THR112 4.6 55.1 1.0 CA E:THR112 4.7 52.1 1.0 C E:SER232 4.9 52.1 1.0 OD1 E:ASP265 4.9 61.5 1.0 O3A E:ADP601 5.0 46.8 1.0

Magnesium binding site 6 out of 7 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg701 b:50.6 occ:1.00 O F:HOH2008 2.2 49.9 1.0 O F:HOH2010 2.3 46.1 1.0 O1B F:ADP601 2.4 58.0 1.0 O F:HOH2009 2.5 55.8 1.0 O3B F:ADP601 2.9 45.5 1.0 OG1 F:THR112 3.1 56.4 1.0 PB F:ADP601 3.2 53.8 1.0 O1A F:ADP601 3.3 53.2 1.0 CB F:THR112 3.4 54.8 1.0 OG F:SER232 4.1 60.8 1.0 N F:THR112 4.2 59.2 1.0 O2B F:ADP601 4.2 53.0 1.0 O3A F:ADP601 4.3 54.9 1.0 PA F:ADP601 4.4 55.5 1.0 CA F:THR112 4.4 56.5 1.0 CG2 F:THR112 4.4 51.7 1.0

Magnesium binding site 7 out of 7 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg701 b:46.0 occ:1.00 O C:HOH2025 2.4 46.6 1.0 O G:HOH2009 2.4 49.6 1.0 O1B G:ADP601 2.5 56.4 1.0 OG1 G:THR112 2.6 48.1 1.0 O G:HOH2008 3.0 59.6 1.0 O3B G:ADP601 3.3 54.3 1.0 PB G:ADP601 3.3 58.1 1.0 CB G:THR112 3.7 51.0 1.0 O1A G:ADP601 4.1 54.9 1.0 O2B G:ADP601 4.3 57.0 1.0 O3A G:ADP601 4.5 52.0 1.0 N G:THR112 4.5 48.4 1.0 CG2 G:THR112 4.7 36.3 1.0 NZ G:LYS111 4.7 59.6 1.0 CA G:THR112 4.8 55.0 1.0 OD2 G:ASP265 4.8 54.3 1.0 OD1 G:ASP265 4.8 61.4 1.0 PA G:ADP601 4.8 52.1 1.0 OG G:SER232 4.9 69.4 1.0

F.Wang, J.A.D.Good, O.Rath, H.Y.K.Kaan, O.B.Sutcliffe, S.P.Mackay, F.Kozielski. Triphenylbutanamines: Kinesin Spindle Protein Inhibitors with in Vivo Antitumor Activity. J.Med.Chem. V. 55 1511 2012.
ISSN: ISSN 0022-2623
PubMed: 22248262
DOI: 10.1021/JM201195M