Chlorine in PDB 4gbu: OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation

All present enzymatic activity of OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation:
1.6.99.1;

The structure of OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation, PDB code: 4gbu was solved by Y.A.Pompeu, J.D.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.04 / 1.18
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.121, 141.121, 42.813, 90.00, 90.00, 90.00
R / Rfree (%)	10 / 12.1

The structure of OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Sodium	(Na)	5 atoms

The binding sites of Chlorine atom in the OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation (pdb code 4gbu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation, PDB code: 4gbu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:17.4 occ:1.00 ND2 A:ASN126 3.2 11.8 1.0 O A:HOH591 3.3 11.8 1.0 N A:ASP83 3.3 8.7 1.0 CD2 A:PHE123 3.8 14.2 1.0 CA A:TYR82 3.8 8.4 1.0 CE2 A:PHE123 3.9 17.4 1.0 C A:TYR82 4.0 7.9 1.0 CB A:ASP83 4.1 10.8 1.0 CA A:ASP83 4.3 8.8 1.0 CG A:ASP83 4.3 12.9 1.0 OD2 A:ASP83 4.4 17.3 1.0 CG A:ASN126 4.4 12.0 1.0 O A:GLY81 4.4 9.4 1.0 CB A:TYR82 4.4 8.7 1.0 O A:HOH690 4.5 21.6 1.0 OH6 A:1PE410 4.5 29.8 0.9 OD1 A:ASN126 4.8 14.6 1.0 CD1 A:TYR82 4.8 9.1 1.0 N A:ASN84 4.9 7.8 1.0 C15 A:1PE410 4.9 25.4 0.9 N A:TYR82 4.9 7.8 1.0 OD1 A:ASP83 5.0 14.2 1.0

Chlorine binding site 2 out of 2 in the OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of OYE1-W116A in Complex with Aromatic Product of S-Carvone Dismutation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:31.7 occ:0.81 CD A:LYS368 2.9 19.0 0.4 NZ A:LYS368 3.1 23.2 0.4 N A:LYS4 3.2 17.3 1.0 O A:HOH1086 3.2 28.5 1.0 O A:HOH1064 3.3 36.1 0.9 CE A:LYS368 3.4 21.5 0.4 CG A:LYS368 3.4 14.9 0.4 CA A:VAL3 3.7 11.6 1.0 CB A:LYS4 3.9 25.5 1.0 C A:VAL3 3.9 14.6 1.0 CD A:LYS368 4.1 15.4 0.6 CA A:LYS4 4.1 23.1 1.0 CG A:LYS4 4.2 33.4 1.0 CG1 A:VAL3 4.2 13.3 1.0 O A:PHE2 4.3 13.6 1.0 CG A:LYS368 4.4 13.2 0.6 CB A:VAL3 4.5 12.3 1.0 CE A:LYS368 4.5 18.7 0.6 N A:VAL3 4.7 11.4 1.0 CB A:LYS368 4.8 11.4 0.6 CB A:LYS368 4.8 12.6 0.4 C A:PHE2 4.9 11.7 1.0 CG2 A:VAL3 4.9 12.1 1.0

Y.A.Pompeu, B.Sullivan, J.D.Stewart. X‑Ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in An Alkene Reductase Acs Catalysis V. 3 2376 2013.
ISSN: ESSN 2155-5435
DOI: 10.1021/CS400622E