Magnesium in PDB 3qfv: Mrck Beta in Complex with Tpca-1

The structure of Mrck Beta in Complex with Tpca-1, PDB code: 3qfv was solved by T.J.Heikkila, E.Wheatley, D.Crighton, E.Schroder, A.Boakes, S.J.Kaye, M.Mezna, L.Pang, M.Rushbrooke, A.Turnbull, M.F.Olson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.97 / 2.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.810, 123.360, 85.490, 90.00, 100.69, 90.00
R / Rfree (%)	19.2 / 26.8

The structure of Mrck Beta in Complex with Tpca-1 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Magnesium atom in the Mrck Beta in Complex with Tpca-1 (pdb code 3qfv). 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 Mrck Beta in Complex with Tpca-1, PDB code: 3qfv:

Magnesium binding site 1 out of 1 in the Mrck Beta in Complex with Tpca-1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Mrck Beta in Complex with Tpca-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg419 b:26.7 occ:1.00 O B:HIS198 2.6 26.1 1.0 N B:SER221 2.8 25.0 1.0 O B:ASP218 3.0 26.9 1.0 N B:CYS222 3.3 25.1 1.0 CB B:SER221 3.3 23.8 1.0 CA B:SER221 3.3 24.8 1.0 N B:GLY220 3.3 25.0 1.0 C B:PHE219 3.3 25.9 1.0 CA B:PHE219 3.4 25.6 1.0 C B:SER221 3.4 25.2 1.0 C B:HIS198 3.6 25.5 1.0 SG B:CYS222 3.7 27.7 1.0 OG B:SER221 3.7 24.6 1.0 ND1 B:HIS198 3.8 24.1 1.0 O B:PHE219 3.9 26.5 1.0 CE1 B:HIS198 3.9 24.3 1.0 C B:GLY220 3.9 24.9 1.0 C B:ASP218 3.9 26.9 1.0 CG B:HIS198 4.0 24.1 1.0 NE2 B:HIS198 4.0 22.4 1.0 CD2 B:HIS198 4.1 23.5 1.0 N B:PHE219 4.1 26.5 1.0 CA B:GLY220 4.1 24.9 1.0 CA B:CYS222 4.2 25.2 1.0 CA B:HIS198 4.2 25.1 1.0 O B:SER221 4.2 26.0 1.0 OD2 B:ASP218 4.3 40.7 1.0 N B:ASP200 4.3 26.4 1.0 CB B:ASP200 4.3 28.0 1.0 CB B:CYS222 4.4 24.9 1.0 CB B:PHE219 4.6 25.6 1.0 N B:ARG199 4.7 25.4 1.0 CB B:HIS198 4.7 24.6 1.0 CA B:ASP200 4.9 26.6 1.0 O B:GLY220 4.9 25.9 1.0 C B:ARG199 5.0 26.3 1.0

T.Heikkila, E.Wheatley, D.Crighton, E.Schroder, A.Boakes, S.J.Kaye, M.Mezna, L.Pang, M.Rushbrooke, A.Turnbull, M.F.Olson. Co-Crystal Structures of Inhibitors with Mrck Beta , A Key Regulator of Tumor Cell Invasion. Plos One V. 6 24825 2011.
ISSN: ESSN 1932-6203
PubMed: 21949762
DOI: 10.1371/JOURNAL.PONE.0024825