Ruthenium 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:

Magnesium

(Mg)

1 atom

The binding sites of Ruthenium 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 Ruthenium atom.
In total 2 binding sites of Ruthenium where determined in the X-Ray Structure of NCP145 with Bound Chlorido(Eta-6-P-Cymene)(N- Fluorophenyl-2-Pyridinecarbothioamide)Ruthenium(II), PDB code: 4j8x:
Jump to Ruthenium binding site number: 1; 2;

Ruthenium binding site 1 out of 2 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 Ruthenium with other atoms in the Ru 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 D:Ru1102 b:0.4 occ:1.00 RU1 D:RU71102 0.0 0.4 1.0 C6 D:RU71102 2.2 0.0 1.0 C2 D:RU71102 2.2 0.7 1.0 C5 D:RU71102 2.2 0.9 1.0 C1 D:RU71102 2.2 1.0 1.0 C3 D:RU71102 2.2 0.9 1.0 C4 D:RU71102 2.2 1.0 1.0 NE2 D:HIS79 2.5 59.3 1.0 CD2 D:HIS79 3.2 57.3 1.0 C7 D:RU71102 3.4 0.9 1.0 C8 D:RU71102 3.5 0.1 1.0 CE1 D:HIS79 3.6 58.8 1.0 C10 D:RU71102 4.1 1.0 1.0 CG D:HIS79 4.4 55.6 1.0 ND1 D:HIS79 4.5 57.7 1.0 C9 D:RU71102 4.7 0.5 1.0 OE2 H:GLU68 5.0 57.1 1.0

Ruthenium binding site 2 out of 2 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 Ruthenium with other atoms in the Ru binding site number 2 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 H:Ru203 b:0.2 occ:1.00 RU1 H:RU7203 0.0 0.2 1.0 C2 H:RU7203 2.2 0.0 1.0 C6 H:RU7203 2.2 0.8 1.0 NE2 H:HIS79 2.2 60.2 1.0 C5 H:RU7203 2.2 0.6 1.0 C1 H:RU7203 2.2 0.9 1.0 C3 H:RU7203 2.2 0.5 1.0 C4 H:RU7203 2.2 0.2 1.0 CE1 H:HIS79 3.0 59.0 1.0 CD2 H:HIS79 3.3 57.4 1.0 C7 H:RU7203 3.4 0.7 1.0 C8 H:RU7203 3.5 0.2 1.0 C10 H:RU7203 4.0 0.4 1.0 NZ C:LYS36 4.1 63.1 1.0 ND1 H:HIS79 4.2 56.8 1.0 CG H:HIS79 4.3 53.4 1.0 C9 H:RU7203 4.6 0.7 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