Chlorine in PDB 4k7v: OYE1-W116A Complexed with (R)-Carvone

All present enzymatic activity of OYE1-W116A Complexed with (R)-Carvone:
1.6.99.1;

The structure of OYE1-W116A Complexed with (R)-Carvone, PDB code: 4k7v 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)	35.42 / 1.52
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	140.853, 140.853, 42.841, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 18.3

The structure of OYE1-W116A Complexed with (R)-Carvone also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the OYE1-W116A Complexed with (R)-Carvone (pdb code 4k7v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the OYE1-W116A Complexed with (R)-Carvone, PDB code: 4k7v:

Chlorine binding site 1 out of 1 in the OYE1-W116A 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-W116A Complexed with (R)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:31.1 occ:1.00 H A:ASP83 2.4 20.1 1.0 HD22 A:ASN126 2.5 26.8 1.0 HA A:TYR82 3.0 17.6 1.0 HD2 A:PHE123 3.0 30.6 1.0 ND2 A:ASN126 3.2 22.3 1.0 N A:ASP83 3.2 16.7 1.0 O A:HOH741 3.2 22.9 1.0 HE2 A:PHE123 3.3 33.6 1.0 HD21 A:ASN126 3.3 26.8 1.0 HB2 A:ASP83 3.3 25.4 1.0 CD2 A:PHE123 3.7 25.5 1.0 CA A:TYR82 3.8 14.7 1.0 CE2 A:PHE123 3.8 28.0 1.0 C A:TYR82 4.0 18.2 1.0 CB A:ASP83 4.0 21.2 1.0 HB3 A:TYR82 4.1 19.7 1.0 CG A:ASP83 4.2 24.1 1.0 CA A:ASP83 4.2 17.8 1.0 H A:ASN84 4.2 20.4 1.0 HD1 A:TYR82 4.2 19.0 1.0 O A:HOH744 4.2 33.6 1.0 CG A:ASN126 4.3 21.6 1.0 OD2 A:ASP83 4.4 25.1 1.0 O A:GLY81 4.4 18.3 1.0 CB A:TYR82 4.5 16.4 1.0 OD1 A:ASP83 4.7 25.5 1.0 OD1 A:ASN126 4.7 26.4 1.0 N A:ASN84 4.8 17.0 1.0 C23 A:1PE406 4.8 18.7 0.4 HB3 A:ASP83 4.8 25.4 1.0 HA A:ASP83 4.9 21.3 1.0 CD1 A:TYR82 4.9 15.8 1.0 N A:TYR82 4.9 16.0 1.0 OD1 A:ASN84 5.0 19.6 1.0 HB2 A:PHE123 5.0 22.5 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