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Ruthenium in PDB 6bo1: Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl

Enzymatic activity of Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl

All present enzymatic activity of Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl:
3.2.1.17;

Protein crystallography data

The structure of Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl, PDB code: 6bo1 was solved by M.P.Sullivan, C.G.Hartinger, D.C.Goldstone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.21 / 1.24
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.076, 78.076, 37.278, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 23.9

Other elements in 6bo1:

The structure of Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Sodium (Na) 1 atom

Ruthenium Binding Sites:

The binding sites of Ruthenium atom in the Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl (pdb code 6bo1). This binding sites where shown within 5.0 Angstroms radius around Ruthenium atom.
In total only one binding site of Ruthenium was determined in the Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl, PDB code: 6bo1:

Ruthenium binding site 1 out of 1 in 6bo1

Go back to Ruthenium Binding Sites List in 6bo1
Ruthenium binding site 1 out of 1 in the Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl


Mono view


Stereo pair view

A full contact list of Ruthenium with other atoms in the Ru binding site number 1 of Mono-Adduct Formed After 3 Days in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ru202

b:25.5
occ:0.65
RU1 A:E3D202 0.0 25.5 0.7
C1 A:E3D202 2.1 24.5 0.7
O A:HOH376 2.2 32.7 1.0
NH1 A:ARG14 2.2 35.9 1.0
CL1 A:E3D202 2.4 39.0 0.7
CL2 A:E3D202 2.4 33.4 0.7
NE2 A:HIS15 2.5 36.2 1.0
N2 A:E3D202 3.1 25.9 0.7
N1 A:E3D202 3.1 23.4 0.7
CZ A:ARG14 3.4 35.3 1.0
CE1 A:HIS15 3.4 37.0 1.0
C2 A:E3D202 3.5 27.7 0.7
CD2 A:HIS15 3.6 31.3 1.0
C3 A:E3D202 3.6 23.3 0.7
NE A:ARG14 3.8 33.9 1.0
C5 A:E3D202 4.3 24.6 0.7
C4 A:E3D202 4.3 23.8 0.7
NH2 A:ARG14 4.4 37.1 1.0
ND1 A:HIS15 4.6 38.2 1.0
CG A:HIS15 4.7 32.4 1.0
OD1 A:ASP87 4.8 28.3 1.0
O A:HOH303 4.8 34.6 1.0

Reference:

M.P.Sullivan, M.K.Nieuwoudt, G.A.Bowmaker, N.Y.S.Lam, D.Truong, D.C.Goldstone, C.G.Hartinger. Unexpected Arene Ligand Exchange Results in the Oxidation of An Organoruthenium Anticancer Agent: the First X-Ray Structure of A Protein-Ru(Carbene) Adduct. Chem. Commun. (Camb.) V. 54 6120 2018.
ISSN: ESSN 1364-548X
PubMed: 29713703
DOI: 10.1039/C8CC02433B
Page generated: Wed Dec 16 02:08:45 2020

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