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Chlorine 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:

Rhodium (Rh) 2 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6pl9

Go back to Chlorine Binding Sites List in 6pl9
Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl201

b:32.5
occ:0.90
 CL1 A:ORS201 0.0 32.5 0.9
RH A:ORS201 2.4 21.9 0.9
C18 A:ORS201 3.3 23.6 0.9
C16 A:ORS201 3.3 25.8 0.9
O A:HOH420 3.3 32.9 1.0
O A:HOH423 3.3 22.0 1.0
C17 A:ORS201 3.4 29.4 0.9
CB A:ALA11 3.5 15.5 1.0
CL2 A:ORS201 3.5 35.3 0.9
C19 A:ORS201 3.5 25.4 0.9
NE2 A:HIS15 3.6 20.8 1.0
CA A:ALA11 3.7 14.6 1.0
CD2 A:HIS15 3.8 17.9 1.0
C14 A:ORS201 4.1 26.1 0.9
C10 A:ORS201 4.1 26.2 0.9
O A:ALA11 4.5 14.8 1.0
C12 A:ORS201 4.5 25.4 0.9
C A:ALA11 4.6 14.2 1.0
CG A:ARG14 4.7 25.8 1.0
CB A:ARG14 4.7 21.4 1.0
O A:HOH411 4.8 32.1 1.0
N A:ALA11 4.8 14.2 1.0
CE1 A:HIS15 4.8 20.8 1.0
O A:HOH357 4.9 23.3 1.0
C15 A:ORS201 5.0 26.7 0.9
C11 A:ORS201 5.0 28.0 0.9

Chlorine binding site 2 out of 3 in 6pl9

Go back to Chlorine Binding Sites List in 6pl9
Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl201

b:35.3
occ:0.90
 CL2 A:ORS201 0.0 35.3 0.9
RH A:ORS201 2.4 21.9 0.9
NE2 A:HIS15 3.0 20.8 1.0
C14 A:ORS201 3.2 26.1 0.9
C15 A:ORS201 3.2 26.7 0.9
CE1 A:HIS15 3.4 20.8 1.0
N A:ILE88 3.4 15.5 1.0
CL1 A:ORS201 3.5 32.5 0.9
CG1 A:ILE88 3.6 14.8 1.0
C12 A:ORS201 3.6 25.4 0.9
C16 A:ORS201 3.8 25.8 0.9
OD1 A:ASP87 3.9 21.4 1.0
O A:HOH420 3.9 32.9 1.0
CA A:ASP87 4.0 16.2 1.0
O A:HOH337 4.0 25.2 1.0
CD2 A:HIS15 4.0 17.9 1.0
C13 A:ORS201 4.1 28.1 0.9
C A:ASP87 4.1 16.8 1.0
C10 A:ORS201 4.3 26.2 0.9
C17 A:ORS201 4.3 29.4 0.9
CB A:ILE88 4.3 14.5 1.0
CA A:ILE88 4.3 14.7 1.0
C18 A:ORS201 4.4 23.6 0.9
ND1 A:HIS15 4.4 19.5 1.0
CD1 A:ILE88 4.5 15.9 1.0
O A:SER86 4.5 19.6 1.0
CG A:ASP87 4.5 20.8 1.0
CG2 A:ILE88 4.5 16.8 1.0
N A:THR89 4.7 14.2 1.0
CB A:ASP87 4.7 19.4 1.0
CG A:HIS15 4.8 17.5 1.0
C A:ILE88 4.9 13.6 1.0
OG1 A:THR89 4.9 17.9 1.0
CB A:ALA11 5.0 15.5 1.0

Chlorine binding site 3 out of 3 in 6pl9

Go back to Chlorine Binding Sites List in 6pl9
Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl202

b:30.3
occ:0.50
 CL1 A:R1N202 0.0 30.3 0.5
RH A:R1N202 2.4 22.2 0.5
OD1 A:ASP101 2.8 20.1 0.5
OD2 A:ASP101 3.1 20.8 0.5
CG A:ASP101 3.2 20.9 0.5
C1 A:R1N202 3.3 19.5 0.5
C16 A:R1N202 3.5 20.8 0.5
C3 A:R1N202 3.5 20.7 0.5
C18 A:R1N202 3.5 21.5 0.5
N2 A:R1N202 3.6 20.8 0.5
N A:GLY102 3.8 25.3 1.0
C17 A:R1N202 3.9 11.5 0.5
O A:HOH304 3.9 31.1 1.0
C19 A:R1N202 3.9 23.0 0.5
C14 A:R1N202 4.0 21.9 0.5
CA A:GLY102 4.2 25.7 1.0
C10 A:R1N202 4.2 22.8 0.5
ND2 A:ASN103 4.3 31.1 1.0
N1 A:R1N202 4.4 20.3 0.5
C12 A:R1N202 4.5 22.6 0.5
CB A:ASP101 4.5 24.9 0.5
CG A:ASP101 4.5 24.9 0.5
CB A:ASP101 4.6 21.5 0.5
OD1 A:ASP101 4.8 25.0 0.5
C15 A:R1N202 4.8 22.6 0.5
OD2 A:ASP101 4.8 25.5 0.5
C A:ASP101 4.8 24.4 1.0
C4 A:R1N202 4.9 19.9 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: Mon Jul 29 13:23:07 2024

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