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Rhodium in PDB 6pl9: Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl

Enzymatic activity of Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl

All present enzymatic activity of Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl:
3.2.1.17;

Protein crystallography data

The structure of Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl, PDB code: 6pl9 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) 35.99 / 1.20
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.425, 80.425, 37.794, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 20.3

Other elements in 6pl9:

The structure of Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
Sodium (Na) 1 atom

Rhodium Binding Sites:

The binding sites of Rhodium atom in the Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl (pdb code 6pl9). This binding sites where shown within 5.0 Angstroms radius around Rhodium atom.
In total 2 binding sites of Rhodium where determined in the Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl, PDB code: 6pl9:
Jump to Rhodium binding site number: 1; 2;

Rhodium binding site 1 out of 2 in 6pl9

Go back to Rhodium Binding Sites List in 6pl9
Rhodium binding site 1 out of 2 in the Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl


Mono view


Stereo pair view

A full contact list of Rhodium with other atoms in the Rh binding site number 1 of Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Rh201

b:21.9
occ:0.90
 RH A:ORS201 0.0 21.9 0.9
C10 A:ORS201 2.1 26.2 0.9
C18 A:ORS201 2.1 23.6 0.9
C12 A:ORS201 2.2 25.4 0.9
C16 A:ORS201 2.2 25.8 0.9
NE2 A:HIS15 2.2 20.8 1.0
C14 A:ORS201 2.2 26.1 0.9
CL2 A:ORS201 2.4 35.3 0.9
CL1 A:ORS201 2.4 32.5 0.9
CE1 A:HIS15 3.1 20.8 1.0
C11 A:ORS201 3.2 28.0 0.9
C17 A:ORS201 3.3 29.4 0.9
CD2 A:HIS15 3.3 17.9 1.0
C19 A:ORS201 3.3 25.4 0.9
C13 A:ORS201 3.3 28.1 0.9
C15 A:ORS201 3.3 26.7 0.9
ND1 A:HIS15 4.3 19.5 1.0
CG A:HIS15 4.4 17.5 1.0
O A:HOH420 4.5 32.9 1.0

Rhodium binding site 2 out of 2 in 6pl9

Go back to Rhodium Binding Sites List in 6pl9
Rhodium binding site 2 out of 2 in the Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl


Mono view


Stereo pair view

A full contact list of Rhodium with other atoms in the Rh binding site number 2 of Adduct Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidaz Ol-2-Ylidene)(ETA5-Pentamethylcyclopentadienyl) Rhodium(III) with Hewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Rh202

b:22.2
occ:0.50
 RH A:R1N202 0.0 22.2 0.5
C1 A:R1N202 2.0 19.5 0.5
C18 A:R1N202 2.1 21.5 0.5
C10 A:R1N202 2.1 22.8 0.5
OD2 A:ASP101 2.2 20.8 0.5
C12 A:R1N202 2.2 22.6 0.5
C14 A:R1N202 2.2 21.9 0.5
C16 A:R1N202 2.2 20.8 0.5
CL1 A:R1N202 2.4 30.3 0.5
N1 A:R1N202 3.0 20.3 0.5
CG A:ASP101 3.0 20.9 0.5
N2 A:R1N202 3.1 20.8 0.5
OD1 A:ASP101 3.3 20.1 0.5
C11 A:R1N202 3.3 23.6 0.5
C19 A:R1N202 3.3 23.0 0.5
C15 A:R1N202 3.3 22.6 0.5
C13 A:R1N202 3.3 22.2 0.5
C2 A:R1N202 3.4 19.9 0.5
C17 A:R1N202 3.4 11.5 0.5
C3 A:R1N202 3.6 20.7 0.5
OD2 A:ASP101 3.8 25.5 0.5
O A:HOH304 4.1 31.1 1.0
CG A:ASP101 4.2 24.9 0.5
C5 A:R1N202 4.2 19.5 0.5
C4 A:R1N202 4.3 19.9 0.5
CB A:ASP101 4.5 24.9 0.5
CB A:ASP101 4.5 21.5 0.5
OD1 A:ASP101 4.8 25.0 0.5

Reference:

M.P.Sullivan, D.C.Goldstone, C.G.Hartinger. Linking Biological Activity to Chemical Properties: Structure-(Re)Activity Relationships of Anticancer N-Heterocyclic Carbene Organometallics To Be Published.
Page generated: Thu Oct 10 12:36:48 2024

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