Osmium in PDB 4j8u: X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II)

The structure of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II), PDB code: 4j8u 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)	94.07 / 2.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.710, 109.930, 181.840, 90.00, 90.00, 90.00
R / Rfree (%)	25.2 / 28

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

Magnesium

(Mg)

1 atom

The binding sites of Osmium atom in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II) (pdb code 4j8u). This binding sites where shown within 5.0 Angstroms radius around Osmium atom.
In total 3 binding sites of Osmium where determined in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II), PDB code: 4j8u:
Jump to Osmium binding site number: 1; 2; 3;

Osmium binding site 1 out of 3 in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II)


Mono view


Stereo pair view

A full contact list of Osmium with other atoms in the Os binding site number 1 of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II) within 5.0Å range: probe atom residue distance (Å) B Occ D:Os1102 b:0.9 occ:1.00 OS1 D:ELJ1102 0.0 0.9 1.0 N1 D:ELJ1102 2.1 1.0 1.0 NE2 D:HIS79 2.2 64.9 1.0 C18 D:ELJ1102 2.2 0.8 1.0 C14 D:ELJ1102 2.2 0.8 1.0 C15 D:ELJ1102 2.2 0.3 1.0 C13 D:ELJ1102 2.2 0.9 1.0 C17 D:ELJ1102 2.2 0.1 1.0 C16 D:ELJ1102 2.2 0.9 1.0 S1 D:ELJ1102 2.3 0.3 1.0 C1 D:ELJ1102 3.0 0.0 1.0 CD2 D:HIS79 3.0 61.2 1.0 C5 D:ELJ1102 3.1 0.2 1.0 C6 D:ELJ1102 3.1 0.1 1.0 CE1 D:HIS79 3.2 64.0 1.0 C19 D:ELJ1102 3.4 0.5 1.0 C20 D:ELJ1102 3.4 0.3 1.0 CG D:HIS79 4.2 59.6 1.0 ND1 D:HIS79 4.2 62.3 1.0 C2 D:ELJ1102 4.4 0.7 1.0 C4 D:ELJ1102 4.4 0.4 1.0 N2 D:ELJ1102 4.4 0.4 1.0 C21 D:ELJ1102 4.4 0.6 1.0 C22 D:ELJ1102 4.5 0.4 1.0 C3 D:ELJ1102 4.9 0.1 1.0 OE2 H:GLU68 4.9 56.5 1.0

Osmium binding site 2 out of 3 in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II)


Mono view


Stereo pair view

A full contact list of Osmium with other atoms in the Os binding site number 2 of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II) within 5.0Å range: probe atom residue distance (Å) B Occ H:Os203 b:0.8 occ:1.00 OS1 H:ELJ203 0.0 0.8 1.0 N1 H:ELJ203 2.1 0.1 1.0 C18 H:ELJ203 2.2 0.8 1.0 C14 H:ELJ203 2.2 0.6 1.0 C15 H:ELJ203 2.2 0.5 1.0 C13 H:ELJ203 2.2 0.8 1.0 C17 H:ELJ203 2.2 0.8 1.0 C16 H:ELJ203 2.3 0.7 1.0 S1 H:ELJ203 2.4 0.0 1.0 NE2 H:HIS106 2.7 59.7 1.0 C1 H:ELJ203 3.1 0.2 1.0 C5 H:ELJ203 3.1 0.1 1.0 CE1 H:HIS106 3.1 59.9 1.0 C6 H:ELJ203 3.2 1.0 1.0 C19 H:ELJ203 3.4 0.6 1.0 C20 H:ELJ203 3.5 0.6 1.0 CD2 H:HIS106 3.9 58.6 1.0 ND1 H:HIS106 4.3 60.4 1.0 N2 H:ELJ203 4.4 0.9 1.0 C2 H:ELJ203 4.4 0.2 1.0 C22 H:ELJ203 4.4 0.5 1.0 C4 H:ELJ203 4.4 0.1 1.0 C21 H:ELJ203 4.5 0.5 1.0 CG H:HIS106 4.8 57.3 1.0 C3 H:ELJ203 5.0 0.0 1.0

Osmium binding site 3 out of 3 in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II)


Mono view


Stereo pair view

A full contact list of Osmium with other atoms in the Os binding site number 3 of X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II) within 5.0Å range: probe atom residue distance (Å) B Occ H:Os204 b:99.5 occ:1.00 OS1 H:ELJ204 0.0 99.5 1.0 NE2 H:HIS79 2.1 62.2 1.0 N1 H:ELJ204 2.1 0.6 1.0 C18 H:ELJ204 2.2 0.0 1.0 C14 H:ELJ204 2.2 0.3 1.0 C15 H:ELJ204 2.2 99.5 1.0 C13 H:ELJ204 2.2 0.4 1.0 C17 H:ELJ204 2.2 98.8 1.0 C16 H:ELJ204 2.2 98.5 1.0 S1 H:ELJ204 2.3 0.6 1.0 CE1 H:HIS79 3.0 60.1 1.0 C1 H:ELJ204 3.0 1.0 1.0 C5 H:ELJ204 3.1 0.8 1.0 CD2 H:HIS79 3.2 58.7 1.0 C6 H:ELJ204 3.2 0.2 1.0 C19 H:ELJ204 3.4 100.0 1.0 C20 H:ELJ204 3.4 99.1 1.0 ND1 H:HIS79 4.1 58.5 1.0 CG H:HIS79 4.2 55.9 1.0 C22 H:ELJ204 4.3 99.6 1.0 C2 H:ELJ204 4.3 0.9 1.0 C4 H:ELJ204 4.4 0.7 1.0 N2 H:ELJ204 4.5 0.5 1.0 C21 H:ELJ204 4.6 99.0 1.0 C3 H:ELJ204 4.9 0.6 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