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Chlorine in PDB 6wgo: The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week

Enzymatic activity of The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week

All present enzymatic activity of The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week:
3.2.1.17;

Protein crystallography data

The structure of The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week, PDB code: 6wgo 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) 35.04 / 1.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.305, 78.305, 38.025, 90, 90, 90
R / Rfree (%) 15.1 / 19.2

Other elements in 6wgo:

The structure of The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week also contains other interesting chemical elements:

Sodium (Na) 1 atom
Ruthenium (Ru) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week (pdb code 6wgo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week, PDB code: 6wgo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6wgo

Go back to Chlorine Binding Sites List in 6wgo
Chlorine binding site 1 out of 2 in the The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:34.9
occ:0.80
 CL37 A:U0J204 0.0 34.9 0.8
RU39 A:U0J204 2.4 22.5 0.8
OD1 A:ASP119 3.1 26.4 1.0
CL38 A:U0J204 3.1 45.1 0.8
C43 A:U0J204 3.3 19.9 0.8
OD2 A:ASP119 3.5 27.4 1.0
C09 A:U0J204 3.5 21.9 0.8
O A:HOH322 3.6 26.8 0.8
CG A:ASP119 3.6 24.7 1.0
N36 A:U0J204 3.7 22.6 0.8
CB A:GLN121 4.1 26.1 1.0
O A:HOH372 4.2 30.4 1.0
N35 A:U0J204 4.2 20.2 0.8
C32 A:U0J204 4.3 25.3 0.8
O A:HOH311 4.4 34.9 0.8
CG A:GLN121 4.7 33.3 1.0
C12 A:U0J204 4.8 22.4 0.8
C03 A:U0J204 4.8 22.1 0.8
C05 A:U0J204 4.8 20.4 0.8
C34 A:U0J204 5.0 22.6 0.8

Chlorine binding site 2 out of 2 in 6wgo

Go back to Chlorine Binding Sites List in 6wgo
Chlorine binding site 2 out of 2 in the The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Interaction of Dichlorido(3-(Anthracen-9-Ylmethyl)-1- Methylimidazol-2-Ylidene)(ETA6-P-Cymene)Ruthenium(II) with Hewl After 1 Week within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:45.1
occ:0.80
 CL38 A:U0J204 0.0 45.1 0.8
RU39 A:U0J204 2.4 22.5 0.8
CL37 A:U0J204 3.1 34.9 0.8
C05 A:U0J204 3.1 20.4 0.8
OD1 A:ASP119 3.2 26.4 1.0
OD2 A:ASP119 3.3 27.4 1.0
O A:HOH311 3.3 34.9 0.8
C43 A:U0J204 3.5 19.9 0.8
CG A:ASP119 3.5 24.7 1.0
N35 A:U0J204 3.6 20.2 0.8
CB A:GLN121 3.7 26.1 1.0
N A:ALA122 3.8 19.9 1.0
CG A:GLN121 4.0 33.3 1.0
C A:GLN121 4.1 20.3 1.0
CA A:ALA122 4.2 18.8 1.0
O A:HOH322 4.4 26.8 0.8
CA A:GLN121 4.4 21.1 1.0
CB A:ALA122 4.5 22.3 1.0
O A:GLN121 4.6 21.7 1.0
N36 A:U0J204 4.7 22.6 0.8
C01 A:U0J204 4.9 21.2 0.8
CB A:ASP119 5.0 20.1 1.0
N A:GLN121 5.0 19.2 1.0

Reference:

B.Y.T.Lee, M.P.Sullivan, E.Yano, K.K.H.Tong, M.Hanif, T.Kawakubo-Yasukochi, S.M.F.Jamieson, T.Soehnel, D.C.Goldstone, C.G.Hartinger. Anthracenyl Functionalization of Half-Sandwich Carbene Complexes: in Vitro Anticancer Activity and Reactions with Biomolecules. Inorg.Chem. 2021.
ISSN: ISSN 0020-1669
PubMed: 34528438
DOI: 10.1021/ACS.INORGCHEM.1C01675
Page generated: Mon Jul 29 16:43:53 2024

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