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Chlorine in PDB 6wrm: The Interaction of Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month

Enzymatic activity of The Interaction of Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month

All present enzymatic activity of The Interaction of Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month:
3.2.1.17;

Protein crystallography data

The structure of The Interaction of Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month, PDB code: 6wrm was solved by M.P.Sullivan, M.John, 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) 40.51 / 1.55
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.952, 80.952, 35.824, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 24.9

Other elements in 6wrm:

The structure of The Interaction of Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month also contains other interesting chemical elements:

Rhodium (Rh) 3 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Interaction of Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month (pdb code 6wrm). 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 Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month, PDB code: 6wrm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6wrm

Go back to Chlorine Binding Sites List in 6wrm
Chlorine binding site 1 out of 2 in the The Interaction of Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month


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 Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:51.1
occ:1.00
 O A:HOH361 2.7 21.7 1.0
O A:THR69 3.1 26.9 1.0
N A:THR69 3.2 24.7 1.0
OD1 A:ASN65 3.4 28.6 1.0
N A:GLY67 3.5 24.1 1.0
N A:ARG68 3.5 22.9 1.0
OG A:SER72 3.6 33.2 1.0
CA A:GLY67 3.7 23.4 1.0
C A:GLY67 3.7 24.7 1.0
C A:THR69 3.7 28.3 1.0
O A:HOH363 3.8 36.0 1.0
CA A:THR69 3.9 22.6 1.0
OD1 A:ASP66 4.0 20.7 1.0
CB A:THR69 4.1 21.6 1.0
C A:ARG68 4.3 25.0 1.0
NA A:NA201 4.3 31.4 1.0
CA A:ARG68 4.4 22.8 0.3
CA A:ARG68 4.4 23.9 0.7
N A:ASP66 4.4 20.7 1.0
O A:GLY67 4.5 27.7 1.0
CG A:ASN65 4.6 24.2 1.0
C A:ASP66 4.6 21.5 1.0
CB A:SER72 4.6 33.8 1.0
OG1 A:THR69 4.7 18.2 1.0
N A:PRO70 4.7 39.9 1.0
O A:HOH354 4.9 37.7 0.5

Chlorine binding site 2 out of 2 in 6wrm

Go back to Chlorine Binding Sites List in 6wrm
Chlorine binding site 2 out of 2 in the The Interaction of Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month


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 Chlorido(1,5-Cyclooctadiene)([4-(2-((Tert- Butoxycarbonyl)Amino)-3-Methoxy-3-Oxopropyl)-1,3-Dimethyl-1H- Imidazol-3-Ide])Rhodium(I) with Hewl After 1 Month within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:33.7
occ:1.00
 OG1 A:THR43 2.7 19.6 1.0
O A:GLN41 2.8 20.6 1.0
N A:THR43 3.3 18.2 1.0
CB A:THR43 3.5 18.9 1.0
CG2 A:THR43 3.6 18.1 1.0
C A:GLN41 3.9 19.0 1.0
C A:ALA42 3.9 18.1 1.0
CA A:THR43 4.0 18.7 1.0
CA A:ALA42 4.2 18.3 1.0
N A:ALA42 4.5 16.5 1.0
O A:THR43 4.5 20.3 1.0
C A:THR43 4.7 20.4 1.0
O A:ALA42 4.8 18.1 1.0

Reference:

I.M.Daubit, M.P.Sullivan, M.John, D.C.Goldstone, C.G.Hartinger, N.Metzler-Nolte. A Combined Spectroscopic and Protein Crystallography Study Reveals Protein Interactions of Rh I (Nhc) Complexes at the Molecular Level. Inorg.Chem. V. 59 17191 2020.
ISSN: ISSN 0020-1669
PubMed: 33180473
DOI: 10.1021/ACS.INORGCHEM.0C02438
Page generated: Mon Jul 29 16:52:08 2024

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