Magnesium in PDB 4bbg: Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol

The structure of Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol, PDB code: 4bbg 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)	30.00 / 2.75
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	158.190, 158.190, 158.190, 90.00, 90.00, 90.00
R / Rfree (%)	18.248 / 22.964

The structure of Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol (pdb code 4bbg). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol, PDB code: 4bbg:

Magnesium binding site 1 out of 1 in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol


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 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:43.5 occ:1.00 O A:HOH2034 1.9 28.2 1.0 O A:HOH2033 1.9 29.8 1.0 O A:HOH2035 1.9 33.1 1.0 O A:HOH2092 2.0 34.2 1.0 O3B A:ADP600 2.0 42.0 1.0 OG1 A:THR112 2.3 39.4 1.0 CB A:THR112 3.3 39.6 1.0 PB A:ADP600 3.3 42.7 1.0 O1B A:ADP600 3.6 36.8 1.0 O2A A:ADP600 3.9 44.0 1.0 N A:THR112 4.2 40.4 1.0 OD2 A:ASP265 4.2 47.8 1.0 CA A:THR112 4.3 39.8 1.0 CG2 A:THR112 4.3 36.9 1.0 O A:SER232 4.3 48.7 1.0 O2B A:ADP600 4.3 39.9 1.0 O3A A:ADP600 4.4 43.0 1.0 OG A:SER232 4.4 52.8 1.0 OD1 A:ASP265 4.4 49.3 1.0 PA A:ADP600 4.5 43.8 1.0 O1A A:ADP600 4.6 47.2 1.0 O A:HOH2032 4.7 39.9 1.0 O A:HOH2018 4.7 58.3 1.0 CG A:ASP265 4.8 45.8 1.0 NZ A:LYS111 4.9 23.7 1.0 O A:HOH2074 4.9 48.5 1.0

J.A.D.Good, F.Wang, O.Rath, H.Y.K.Kaan, S.K.Talapatra, D.Podgorski, S.P.Mackay, F.Kozielski. Optimized S-Trityl-L-Cysteine-Based Inhibitors of Kinesin Spindle Protein with Potent in Vivo Antitumor Activity in Lung Cancer Xenograft Models. J.Med.Chem. V. 56 1878 2013.
ISSN: ISSN 0022-2623
PubMed: 23394180
DOI: 10.1021/JM3014597