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

Protein crystallography data

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

Other elements in 4j8u:

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:

Osmium (Os) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium was determined in the X-Ray Structure of NCP145 with Chlorido(Eta-6-P-Cymene)(N-Phenyl-2- Pyridinecarbothioamide)Osmium(II), PDB code: 4j8u:

Magnesium binding site 1 out of 1 in 4j8u

Go back to Magnesium Binding Sites List in 4j8u
Magnesium binding site 1 out of 1 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 Magnesium with other atoms in the Mg 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
E:Mg1001

b:44.9
occ:1.00
OD1 E:ASP77 2.1 38.8 1.0
CG E:ASP77 3.2 40.3 1.0
OD2 E:ASP77 3.5 41.2 1.0
OE1 E:GLN76 4.0 43.6 1.0
O F:LEU22 4.4 46.1 1.0
O E:GLU73 4.4 33.8 1.0
CB E:ASP77 4.5 39.0 1.0
N E:ASP77 4.5 39.1 1.0
CA E:ASP77 4.6 39.6 1.0
CG E:GLU73 4.8 32.5 1.0
CD E:GLN76 5.0 44.0 1.0

Reference:

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
Page generated: Mon Dec 14 18:55:56 2020

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