Chlorine in PDB 4k8e: OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation

All present enzymatic activity of OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation:
1.6.99.1;

The structure of OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation, PDB code: 4k8e was solved by B.Sullivan, 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)	24.20 / 1.27
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.135, 141.135, 42.850, 90.00, 90.00, 90.00
R / Rfree (%)	10.7 / 12.7

The structure of OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Sodium	(Na)	4 atoms

The binding sites of Chlorine atom in the OYE1-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation (pdb code 4k8e). 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-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation, PDB code: 4k8e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the OYE1-W116V Complexed with the Aromatic Product of (R)-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-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:21.6 occ:1.00 H A:ASP83 2.4 11.6 1.0 HD22 A:ASN126 2.5 16.6 1.0 HA A:TYR82 3.0 11.6 1.0 HD2 A:PHE123 3.0 20.3 1.0 ND2 A:ASN126 3.2 13.8 1.0 O A:HOH576 3.3 13.1 1.0 N A:ASP83 3.3 9.7 1.0 HE2 A:PHE123 3.3 23.4 1.0 HD21 A:ASN126 3.4 16.6 1.0 HB2 A:ASP83 3.4 14.7 1.0 CD2 A:PHE123 3.7 16.9 1.0 CA A:TYR82 3.8 9.7 1.0 CE2 A:PHE123 3.9 19.5 1.0 C A:TYR82 4.0 9.9 1.0 CB A:ASP83 4.1 12.2 1.0 HB3 A:TYR82 4.1 12.0 1.0 HD1 A:TYR82 4.2 13.2 1.0 H A:ASN84 4.2 11.2 1.0 CA A:ASP83 4.3 10.8 1.0 CG A:ASP83 4.3 14.2 1.0 OD2 A:ASP83 4.3 17.6 1.0 O A:HOH722 4.4 24.3 1.0 CG A:ASN126 4.4 13.4 1.0 O A:GLY81 4.4 11.2 1.0 CB A:TYR82 4.5 10.0 1.0 C6 A:PGE412 4.6 21.9 0.4 OD1 A:ASN126 4.7 15.9 1.0 N A:ASN84 4.9 9.4 1.0 HB3 A:ASP83 4.9 14.7 1.0 CD1 A:TYR82 4.9 11.0 1.0 N A:TYR82 4.9 9.3 1.0 HB2 A:PHE123 5.0 15.1 1.0 HA A:ASP83 5.0 13.0 1.0 OD1 A:ASP83 5.0 15.0 1.0

Chlorine binding site 2 out of 2 in the OYE1-W116V Complexed with the Aromatic Product of (R)-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-W116V Complexed with the Aromatic Product of (R)-Carvone Dismutation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:31.1 occ:0.56 O1 A:0WV404 0.7 9.8 0.7 C1 A:0WV404 0.7 11.3 0.7 H12 A:0WV404 1.4 11.7 0.7 C6 A:0WV404 1.8 13.4 0.7 C2 A:0WV404 1.9 13.4 0.7 H2 A:0WV404 2.2 16.1 0.7 HE2 A:TYR196 2.2 5.6 0.3 HE2 A:HIS191 2.3 9.9 1.0 HD21 A:ASN194 2.5 13.2 1.0 C7 A:0WV404 2.7 15.4 0.7 H3 A:0WV404 2.8 18.5 0.7 H5 A:0WV404 2.9 18.5 0.7 CE2 A:TYR196 2.9 4.7 0.3 C5 A:0WV404 3.0 14.6 0.7 HH A:TYR196 3.0 5.1 0.3 C3 A:0WV404 3.1 15.3 0.7 NE2 A:HIS191 3.1 8.3 1.0 HB2 A:ASN194 3.1 10.8 1.0 ND2 A:ASN194 3.3 11.0 1.0 HE2 A:TYR196 3.3 17.2 0.7 C2 A:FMN401 3.4 7.2 1.0 N3 A:FMN401 3.4 7.1 1.0 C4 A:0WV404 3.5 14.7 0.7 CE2 A:TYR196 3.5 14.3 0.7 HB3 A:ASN194 3.5 10.8 1.0 CZ A:TYR196 3.5 4.4 0.3 N1 A:FMN401 3.5 7.2 1.0 HH A:TYR196 3.5 22.4 0.7 OH A:TYR196 3.6 4.3 0.3 C4 A:FMN401 3.6 7.6 1.0 CB A:ASN194 3.7 9.0 1.0 CD2 A:TYR196 3.7 4.7 0.3 CZ A:TYR196 3.7 15.6 0.7 C4A A:FMN401 3.7 7.3 1.0 H4 A:0WV404 3.7 18.5 0.7 C10 A:FMN401 3.7 7.2 1.0 HD2 A:TYR196 3.7 5.6 0.3 OH A:TYR196 3.8 18.7 0.7 HD22 A:ASN194 3.9 13.2 1.0 HN3 A:FMN401 3.9 8.6 1.0 O2 A:FMN401 3.9 7.6 1.0 CG A:ASN194 4.0 9.8 1.0 CE1 A:HIS191 4.0 10.6 1.0 HE1 A:HIS191 4.0 12.7 1.0 H11 A:0WV404 4.0 18.4 0.7 CD2 A:HIS191 4.1 8.6 1.0 H8 A:0WV404 4.1 21.3 0.7 CD2 A:TYR196 4.2 13.2 0.7 HD2 A:HIS191 4.2 10.3 1.0 C8 A:0WV404 4.2 17.1 0.7 O4 A:FMN401 4.3 8.6 1.0 HE2 A:PHE250 4.4 19.1 1.0 HD2 A:TYR196 4.5 15.8 0.7 CE1 A:TYR196 4.5 13.6 0.7 N5 A:FMN401 4.5 8.2 1.0 N10 A:FMN401 4.5 7.2 1.0 H1 A:0WV404 4.5 17.7 0.7 C10 A:0WV404 4.7 17.7 0.7 CE1 A:TYR196 4.7 4.3 0.3 H1'2 A:FMN401 4.8 8.5 1.0 CG A:TYR196 4.8 3.4 0.3 CG A:TYR196 4.9 11.1 0.7 HE1 A:TYR196 5.0 16.3 0.7 HD2 A:PHE250 5.0 16.0 1.0 H10 A:0WV404 5.0 21.3 0.7

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