Chlorine in PDB 4k8h: OYE1-W116V Complexed with (R)-Carvone

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

The structure of OYE1-W116V Complexed with (R)-Carvone, PDB code: 4k8h 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)	35.48 / 1.55
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.443, 141.443, 42.851, 90.00, 90.00, 90.00
R / Rfree (%)	12.4 / 16.2

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

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the OYE1-W116V Complexed with (R)-Carvone (pdb code 4k8h). 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 (R)-Carvone, PDB code: 4k8h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the OYE1-W116V Complexed with (R)-Carvone


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 (R)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:23.2 occ:1.00 H A:ASP83 2.4 16.5 1.0 HD22 A:ASN126 2.4 22.4 1.0 HA A:TYR82 3.0 13.6 1.0 HD2 A:PHE123 3.0 22.9 1.0 ND2 A:ASN126 3.2 18.7 1.0 O A:HOH569 3.2 17.7 1.0 N A:ASP83 3.2 13.7 1.0 HE2 A:PHE123 3.3 27.3 1.0 HB2 A:ASP83 3.3 21.7 1.0 HD21 A:ASN126 3.3 22.4 1.0 CD2 A:PHE123 3.8 19.1 1.0 CA A:TYR82 3.8 11.3 1.0 CE2 A:PHE123 3.9 22.8 1.0 CB A:ASP83 4.0 18.1 1.0 C A:TYR82 4.0 13.9 1.0 HB3 A:TYR82 4.1 14.7 1.0 CA A:ASP83 4.2 14.5 1.0 CG A:ASP83 4.2 19.7 1.0 HD1 A:TYR82 4.2 15.0 1.0 H A:ASN84 4.2 14.2 1.0 CG A:ASN126 4.3 20.2 1.0 O A:HOH608 4.3 26.9 1.0 OD2 A:ASP83 4.4 20.4 1.0 O A:GLY81 4.4 14.7 1.0 CB A:TYR82 4.5 12.2 1.0 OD1 A:ASN126 4.7 21.5 1.0 C23 A:1PE408 4.7 21.5 0.7 OD1 A:ASP83 4.8 21.4 1.0 HB3 A:ASP83 4.8 21.7 1.0 N A:ASN84 4.9 11.8 1.0 HA A:ASP83 4.9 17.4 1.0 CD1 A:TYR82 4.9 12.5 1.0 N A:TYR82 4.9 12.6 1.0 OD1 A:ASN84 5.0 16.5 1.0

Chlorine binding site 2 out of 2 in the OYE1-W116V Complexed with (R)-Carvone


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 (R)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:51.1 occ:1.00 O A:HOH980 3.6 37.8 1.0 HB2 A:TYR313 3.6 13.1 1.0 HB3 A:ASP310 3.6 15.4 1.0 HH21 A:ARG322 3.7 17.2 0.6 HH22 A:ARG322 3.8 17.2 0.6 O A:HOH724 3.9 32.7 1.0 CG A:TYR313 3.9 11.1 1.0 CG A:ASP310 4.0 13.9 1.0 HA A:ASP310 4.0 12.2 1.0 NH2 A:ARG322 4.1 14.3 0.6 CB A:TYR313 4.1 10.9 1.0 OD1 A:ASP310 4.1 17.2 1.0 CD1 A:TYR313 4.1 11.4 1.0 HB3 A:TYR313 4.1 13.1 1.0 HH12 A:ARG322 4.1 17.1 0.4 CB A:ASP310 4.2 12.8 1.0 HD1 A:TYR313 4.3 13.6 1.0 CD2 A:TYR313 4.3 11.6 1.0 OD2 A:ASP310 4.4 18.7 1.0 O A:ASP310 4.5 12.5 1.0 CA A:ASP310 4.6 10.1 1.0 HD2 A:TYR313 4.6 14.0 1.0 O A:HOH920 4.6 23.1 1.0 CE1 A:TYR313 4.6 12.7 1.0 NH1 A:ARG322 4.8 14.2 0.4 CE2 A:TYR313 4.8 12.2 1.0 HB2 A:ASP339 4.9 15.3 1.0 HH11 A:ARG322 5.0 17.1 0.4 CZ A:TYR313 5.0 11.8 1.0 O A:HOH952 5.0 35.9 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