Chlorine 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:

Osmium (Os) 3 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 3 in 6pla

Go back to Chlorine Binding Sites List in 6pla
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl202

b:33.6
occ:0.80
CL1 A:O1N202 0.0 33.6 0.8
OS A:O1N202 2.4 16.1 0.8
ND2 A:ASN103 2.8 16.4 1.0
C1 A:O1N202 3.1 17.2 0.8
C5 A:O1N202 3.2 18.4 0.8
C14 A:O1N202 3.3 16.8 0.8
O A:HOH360 3.4 27.3 1.0
N2 A:O1N202 3.4 15.6 0.8
C15 A:O1N202 3.4 18.3 0.8
OD2 A:ASP101 3.7 17.4 1.0
CB A:ALA107 3.7 15.4 1.0
C16 A:O1N202 3.7 20.7 0.8
C13 A:O1N202 3.9 17.8 0.8
CG A:ASN103 4.0 17.7 1.0
C19 A:O1N202 4.1 17.4 0.8
CA A:ALA107 4.1 13.7 1.0
C17 A:O1N202 4.2 21.7 0.8
N1 A:O1N202 4.2 16.2 0.8
CZ3 A:TRP62 4.5 31.8 1.0
C11 A:O1N202 4.5 19.7 0.8
C10 A:O1N202 4.5 18.3 0.8
CZ2 A:TRP63 4.5 14.8 1.0
CG A:ASP101 4.6 17.3 1.0
CE3 A:TRP62 4.6 30.6 1.0
C4 A:O1N202 4.6 17.9 0.8
OD1 A:ASP101 4.6 16.8 1.0
CB A:ASN103 4.7 15.8 1.0
CH2 A:TRP62 4.8 35.4 1.0
O A:ALA107 4.9 18.4 1.0
OD1 A:ASN103 4.9 19.6 1.0
NE1 A:TRP63 4.9 16.0 1.0

Chlorine binding site 2 out of 3 in 6pla

Go back to Chlorine Binding Sites List in 6pla
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl203

b:40.9
occ:0.60
CL1 A:O1N203 0.0 40.9 0.6
OS A:O1N203 2.4 28.5 0.6
CL2 A:O1N203 3.1 39.9 0.6
C18 A:O1N203 3.2 36.5 0.6
C14 A:O1N203 3.2 29.6 0.6
C15 A:O1N203 3.3 29.6 0.6
C1 A:O1N203 3.4 24.3 0.6
C2 A:O1N203 3.4 19.7 0.6
C16 A:O1N203 3.5 35.2 0.6
N1 A:O1N203 3.7 18.6 0.6
C19 A:O1N203 3.8 30.0 0.6
C13 A:O1N203 3.9 30.2 0.6
CZ3 A:TRP123 4.2 22.7 1.0
CD A:ARG5 4.4 20.8 1.0
C10 A:O1N203 4.4 31.6 0.6
C11 A:O1N203 4.5 31.8 0.6
NE A:ARG5 4.5 21.5 1.0
N2 A:O1N203 4.6 23.6 0.6
CH2 A:TRP123 4.8 25.1 1.0
CE2 A:PHE38 5.0 16.3 1.0
NZ A:LYS33 5.0 24.2 1.0
C3 A:O1N203 5.0 20.2 0.6

Chlorine binding site 3 out of 3 in 6pla

Go back to Chlorine Binding Sites List in 6pla
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl203

b:39.9
occ:0.60
CL2 A:O1N203 0.0 39.9 0.6
OS A:O1N203 2.4 28.5 0.6
C1 A:O1N203 2.9 24.3 0.6
CL1 A:O1N203 3.1 40.9 0.6
C5 A:O1N203 3.2 25.8 0.6
N2 A:O1N203 3.2 23.6 0.6
C10 A:O1N203 3.3 31.6 0.6
C19 A:O1N203 3.4 30.0 0.6
NZ A:LYS33 3.6 24.2 1.0
CE A:LYS33 3.7 21.8 1.0
O A:HOH380 3.9 31.6 1.0
C15 A:O1N203 4.0 29.6 0.6
N1 A:O1N203 4.0 18.6 0.6
C11 A:O1N203 4.0 31.8 0.6
CH2 A:TRP123 4.2 25.1 1.0
C18 A:O1N203 4.2 36.5 0.6
C4 A:O1N203 4.4 21.0 0.6
C14 A:O1N203 4.5 29.6 0.6
CZ3 A:TRP123 4.5 22.7 1.0
C13 A:O1N203 4.5 30.2 0.6
CD A:LYS33 4.6 19.3 1.0
C16 A:O1N203 4.7 35.2 0.6
C3 A:O1N203 4.8 20.2 0.6
C2 A:O1N203 4.8 19.7 0.6
C12 A:O1N203 4.9 36.4 0.6

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: Sat Dec 12 13:30:46 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy