Chlorine in PDB 4h4i: OYE1-W116V Complexed with the Dismutation Product of (S)-Carvone

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

The structure of OYE1-W116V Complexed with the Dismutation Product of (S)-Carvone, PDB code: 4h4i 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)	23.55 / 1.25
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.004, 141.004, 42.818, 90.00, 90.00, 90.00
R / Rfree (%)	12.3 / 14.6

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

Magnesium	(Mg)	3 atoms
Sodium	(Na)	5 atoms

The binding sites of Chlorine atom in the OYE1-W116V Complexed with the Dismutation Product of (S)-Carvone (pdb code 4h4i). 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 Dismutation Product of (S)-Carvone, PDB code: 4h4i:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the OYE1-W116V Complexed with the Dismutation Product of (S)-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 the Dismutation Product of (S)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:32.9 occ:0.79 CD A:LYS368 3.0 17.1 0.4 O A:HOH1083 3.2 30.0 1.0 N A:LYS4 3.2 18.0 1.0 NZ A:LYS368 3.2 19.5 0.4 CG A:LYS368 3.5 14.4 0.4 O A:HOH1146 3.5 40.2 1.0 CE A:LYS368 3.5 18.3 0.4 CA A:VAL3 3.7 12.5 1.0 CB A:LYS4 3.8 26.1 1.0 C A:VAL3 4.0 14.6 1.0 CD A:LYS368 4.1 15.8 0.6 CA A:LYS4 4.1 22.9 1.0 CG1 A:VAL3 4.2 12.5 1.0 O A:PHE2 4.3 13.3 1.0 CG A:LYS4 4.4 31.6 1.0 CG A:LYS368 4.5 13.1 0.6 CB A:VAL3 4.5 11.7 1.0 CE A:LYS368 4.6 17.8 0.6 N A:VAL3 4.8 11.5 1.0 CB A:LYS368 4.8 11.1 0.6 CB A:LYS368 4.9 12.1 0.4 O A:HOH1109 4.9 27.5 1.0 C A:PHE2 5.0 11.0 1.0 CG2 A:VAL3 5.0 12.0 1.0

Chlorine binding site 2 out of 2 in the OYE1-W116V Complexed with the Dismutation Product of (S)-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 the Dismutation Product of (S)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl416 b:20.9 occ:1.00 ND2 A:ASN126 3.2 11.9 1.0 N A:ASP83 3.3 8.0 1.0 O A:HOH591 3.3 12.1 1.0 CD2 A:PHE123 3.7 15.2 1.0 CA A:TYR82 3.8 8.1 1.0 CE2 A:PHE123 3.8 18.3 1.0 C A:TYR82 4.0 8.0 1.0 CB A:ASP83 4.1 10.7 1.0 O A:HOH1039 4.2 40.7 1.0 CA A:ASP83 4.3 8.8 1.0 CG A:ASP83 4.3 13.0 1.0 OD2 A:ASP83 4.4 16.1 1.0 CG A:ASN126 4.4 12.6 1.0 O A:GLY81 4.4 8.9 1.0 O A:HOH690 4.5 21.4 1.0 CB A:TYR82 4.5 8.5 1.0 OH6 A:1PE409 4.6 29.5 0.7 OD1 A:ASN126 4.8 16.0 1.0 C15 A:1PE409 4.9 24.8 0.7 CD1 A:TYR82 4.9 9.1 1.0 N A:ASN84 4.9 7.7 1.0 N A:TYR82 4.9 7.9 1.0 OD1 A:ASP83 4.9 13.8 1.0 CG A:PHE123 5.0 13.7 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