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Osmium in PDB 6pla: Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl

Enzymatic activity of Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl

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

Protein crystallography data

The structure of Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl, PDB code: 6pla 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) 34.21 / 1.25
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 76.448, 76.448, 37.763, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 18.4

Other elements in 6pla:

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

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

Osmium Binding Sites:

The binding sites of Osmium atom in the Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl (pdb code 6pla). This binding sites where shown within 5.0 Angstroms radius around Osmium atom.
In total 3 binding sites of Osmium where determined in the Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl, PDB code: 6pla:
Jump to Osmium binding site number: 1; 2; 3;

Osmium binding site 1 out of 3 in 6pla

Go back to Osmium Binding Sites List in 6pla
Osmium binding site 1 out of 3 in the Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl


Mono view


Stereo pair view

A full contact list of Osmium with other atoms in the Os binding site number 1 of Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Os202

b:16.1
occ:0.80
OS A:O1N202 0.0 16.1 0.8
C1 A:O1N202 2.1 17.2 0.8
ND2 A:ASN103 2.1 16.4 1.0
C10 A:O1N202 2.2 18.3 0.8
C14 A:O1N202 2.2 16.8 0.8
C13 A:O1N202 2.2 17.8 0.8
C11 A:O1N202 2.2 19.7 0.8
C19 A:O1N202 2.2 17.4 0.8
C15 A:O1N202 2.3 18.3 0.8
CL1 A:O1N202 2.4 33.6 0.8
N1 A:O1N202 3.1 16.2 0.8
N2 A:O1N202 3.1 15.6 0.8
CG A:ASN103 3.1 17.7 1.0
C16 A:O1N202 3.4 20.7 0.8
C12 A:O1N202 3.5 24.8 0.8
OD1 A:ASN103 3.5 19.6 1.0
C2 A:O1N202 3.5 15.4 0.8
C5 A:O1N202 3.5 18.4 0.8
C17 A:O1N202 4.0 21.7 0.8
C3 A:O1N202 4.3 17.9 0.8
C4 A:O1N202 4.3 17.9 0.8
CB A:ASN103 4.4 15.8 1.0
OD2 A:ASP101 4.5 17.4 1.0
C18 A:O1N202 4.7 25.1 0.8
OD1 A:ASP101 4.8 16.8 1.0
CG A:ASP101 5.0 17.3 1.0

Osmium binding site 2 out of 3 in 6pla

Go back to Osmium Binding Sites List in 6pla
Osmium binding site 2 out of 3 in the Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl


Mono view


Stereo pair view

A full contact list of Osmium with other atoms in the Os binding site number 2 of Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Os203

b:28.5
occ:0.60
OS A:O1N203 0.0 28.5 0.6
C1 A:O1N203 2.1 24.3 0.6
C10 A:O1N203 2.2 31.6 0.6
C14 A:O1N203 2.2 29.6 0.6
C13 A:O1N203 2.2 30.2 0.6
C11 A:O1N203 2.2 31.8 0.6
C19 A:O1N203 2.2 30.0 0.6
C15 A:O1N203 2.3 29.6 0.6
CL1 A:O1N203 2.4 40.9 0.6
CL2 A:O1N203 2.4 39.9 0.6
N2 A:O1N203 3.1 23.6 0.6
N1 A:O1N203 3.1 18.6 0.6
C12 A:O1N203 3.4 36.4 0.6
C16 A:O1N203 3.5 35.2 0.6
C2 A:O1N203 3.6 19.7 0.6
C5 A:O1N203 3.6 25.8 0.6
C18 A:O1N203 3.8 36.5 0.6
C3 A:O1N203 4.3 20.2 0.6
C4 A:O1N203 4.3 21.0 0.6
C17 A:O1N203 4.6 38.5 0.6

Osmium binding site 3 out of 3 in 6pla

Go back to Osmium Binding Sites List in 6pla
Osmium binding site 3 out of 3 in the Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl


Mono view


Stereo pair view

A full contact list of Osmium with other atoms in the Os binding site number 3 of Adducts Formed After 1 Month in the Reaction of Dichlorido(1,3- Dimethylbenzimidazol-2-Ylidene)(ETA6-P-Cymene)Osmium(II) with Hewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Os204

b:27.1
occ:0.25
OD2 A:ASP18 2.3 34.6 1.0
CG A:ASP18 3.1 30.2 1.0
OD1 A:ASP18 3.4 30.6 1.0
CB A:ASP18 4.5 25.9 1.0
OD1 A:ASN19 4.8 39.5 1.0
NZ A:LYS13 4.8 34.3 1.0
CD1 A:ILE124 4.8 27.6 1.0
CB A:LEU25 4.9 15.0 1.0

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: Wed Dec 16 02:01:41 2020

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