Magnesium in PDB 4j8x: X-Ray Structure of NCP145 with Bound Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Ruthenium(II)

The structure of X-Ray Structure of NCP145 with Bound Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Ruthenium(II), PDB code: 4j8x was solved by Z.Adhireksan, C.A.Davey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	93.94 / 2.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.480, 109.820, 181.390, 90.00, 90.00, 90.00
R / Rfree (%)	23.7 / 28

The structure of X-Ray Structure of NCP145 with Bound Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Ruthenium(II) also contains other interesting chemical elements:

Ruthenium

(Ru)

2 atoms

The binding sites of Magnesium atom in the X-Ray Structure of NCP145 with Bound Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Ruthenium(II) (pdb code 4j8x). 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 X-Ray Structure of NCP145 with Bound Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Ruthenium(II), PDB code: 4j8x:

Magnesium binding site 1 out of 1 in the X-Ray Structure of NCP145 with Bound Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Ruthenium(II)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of X-Ray Structure of NCP145 with Bound Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Ruthenium(II) within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg1001 b:38.9 occ:1.00 OD1 E:ASP77 2.1 42.9 1.0 CG E:ASP77 3.2 39.3 1.0 OD2 E:ASP77 3.5 41.5 1.0 O F:LEU22 4.1 46.8 1.0 OE1 E:GLN76 4.3 39.0 1.0 O E:GLU73 4.5 32.6 1.0 CB E:ASP77 4.5 37.5 1.0 N E:ASP77 4.6 37.1 1.0 CA E:ASP77 4.7 38.1 1.0 CG E:GLU73 4.8 30.1 1.0

S.M.Meier, M.Hanif, Z.Adhireksan, V.Pichler, M.Novak, E.Jirkovsky, M.A.Jakupec, V.B.Arion, C.A.Davey, B.K.Keppler, C.G.Hartinger. Novel Metal(II) Arene 2-Pyridinecarbothioamides: A Rationale to Orally Active Organometallic Anticancer Agents Chem Sci V. 4 1837 2013.
ISSN: ISSN 2041-6520
DOI: 10.1039/C3SC22294B