Magnesium in PDB 3k3b: Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline

The structure of Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline, PDB code: 3k3b was solved by D.E.Bussiere, C.Bellamacina, V.Le, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.96 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.970, 92.670, 102.950, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.3

The structure of Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline (pdb code 3k3b). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline, PDB code: 3k3b:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg369 b:52.5 occ:1.00 O3B A:ADP370 2.4 50.9 1.0 OG1 A:THR112 2.4 54.1 1.0 O A:HOH424 2.4 45.0 1.0 O A:HOH494 2.5 44.9 1.0 O A:HOH392 2.5 52.4 1.0 O A:HOH526 2.6 50.3 1.0 O1B A:ADP370 3.2 48.8 1.0 PB A:ADP370 3.3 45.4 1.0 CB A:THR112 3.3 43.2 1.0 O2A A:ADP370 3.9 55.2 1.0 OD2 A:ASP265 4.0 56.2 1.0 N A:THR112 4.0 42.1 1.0 O A:HOH468 4.1 51.5 1.0 O A:HOH387 4.2 41.1 1.0 CA A:THR112 4.3 44.4 1.0 O2B A:ADP370 4.4 54.0 1.0 O3A A:ADP370 4.4 59.4 1.0 O A:HOH386 4.4 37.8 1.0 CG2 A:THR112 4.5 43.8 1.0 PA A:ADP370 4.5 43.4 1.0 OD1 A:ASP265 4.6 53.1 1.0 OG A:SER232 4.7 70.7 1.0 O1A A:ADP370 4.7 58.0 1.0 CG A:ASP265 4.7 52.2 1.0 O A:HOH464 4.8 53.0 1.0 CB A:LYS111 4.9 41.8 1.0

Magnesium binding site 2 out of 2 in the Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Co-Crystal Structure of the Human Kinesin EG5 with A Novel Tetrahydro- Beta-Carboline within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg370 b:54.2 occ:1.00 OG1 B:THR112 2.4 51.4 1.0 O B:HOH382 2.5 45.1 1.0 O3B B:ADP371 2.5 50.7 1.0 O B:HOH463 2.5 50.6 1.0 O B:HOH376 2.6 35.9 1.0 O B:HOH379 2.6 44.0 1.0 CB B:THR112 3.2 43.7 1.0 PB B:ADP371 3.5 43.4 1.0 O1B B:ADP371 3.5 43.0 1.0 OD2 B:ASP265 4.0 48.7 1.0 N B:THR112 4.1 42.1 1.0 CA B:THR112 4.2 44.4 1.0 O B:HOH374 4.2 39.2 1.0 O B:HOH454 4.3 40.7 1.0 OD1 B:ASP265 4.3 58.2 1.0 CG2 B:THR112 4.3 43.1 1.0 O2A B:ADP371 4.3 51.6 1.0 O2B B:ADP371 4.5 50.1 1.0 CG B:ASP265 4.5 54.1 1.0 O3A B:ADP371 4.6 48.8 1.0 O B:HOH507 4.7 82.3 1.0 OG B:SER233 4.7 53.8 1.0 PA B:ADP371 4.8 42.8 1.0 O1A B:ADP371 4.8 47.3 1.0 CB B:LYS111 4.9 42.5 1.0 CE B:LYS111 5.0 43.8 1.0 NZ B:LYS111 5.0 44.1 1.0

P.A.Barsanti, W.Wang, Z.J.Ni, D.Duhl, N.Brammeier, E.Martin, D.Bussiere, A.O.Walter. The Discovery of Tetrahydro-Beta-Carbolines As Inhibitors of the Kinesin EG5. Bioorg.Med.Chem.Lett. V. 20 157 2010.
ISSN: ISSN 0960-894X
PubMed: 19945875
DOI: 10.1016/J.BMCL.2009.11.012