Chlorine in PDB 4ge8: OYE1-W116I Complexed with (S)-Carvone

All present enzymatic activity of OYE1-W116I Complexed with (S)-Carvone:
1.6.99.1;

The structure of OYE1-W116I Complexed with (S)-Carvone, PDB code: 4ge8 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)	24.17 / 1.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	140.928, 140.928, 42.484, 90.00, 90.00, 90.00
R / Rfree (%)	13.7 / 17

The structure of OYE1-W116I Complexed with (S)-Carvone also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Sodium	(Na)	4 atoms

The binding sites of Chlorine atom in the OYE1-W116I Complexed with (S)-Carvone (pdb code 4ge8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the OYE1-W116I Complexed with (S)-Carvone, PDB code: 4ge8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the OYE1-W116I Complexed with (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-W116I Complexed with (S)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:32.4 occ:1.00 O A:HOH590 3.1 25.3 1.0 ND2 A:ASN126 3.2 26.5 1.0 N A:ASP83 3.3 19.2 1.0 CD2 A:PHE123 3.8 23.9 1.0 CA A:TYR82 3.8 19.1 1.0 CE2 A:PHE123 3.9 26.4 1.0 CB A:ASP83 4.0 22.7 1.0 C A:TYR82 4.0 18.9 1.0 O A:HOH895 4.1 46.2 1.0 CA A:ASP83 4.2 19.9 1.0 CG A:ASP83 4.3 28.3 1.0 OH6 A:1PE409 4.3 58.8 1.0 CG A:ASN126 4.3 30.4 1.0 OD2 A:ASP83 4.4 31.8 1.0 CB A:TYR82 4.4 18.9 1.0 O A:GLY81 4.5 21.7 1.0 OD1 A:ASN126 4.7 32.0 1.0 N A:ASN84 4.8 18.0 1.0 OD1 A:ASP83 4.9 28.7 1.0 OD1 A:ASN84 4.9 23.0 1.0 CD1 A:TYR82 4.9 18.6 1.0 C15 A:1PE409 4.9 42.4 1.0 N A:TYR82 5.0 18.2 1.0 C25 A:1PE409 5.0 37.8 1.0

Chlorine binding site 2 out of 3 in the OYE1-W116I Complexed with (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-W116I Complexed with (S)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:49.8 occ:0.61 NZ A:LYS368 2.3 34.6 1.0 O A:HOH916 2.8 44.1 0.9 O A:HOH950 2.8 47.3 1.0 N A:LYS4 3.1 30.5 1.0 CE A:LYS368 3.5 31.9 1.0 CD A:LYS368 3.6 28.9 1.0 CB A:LYS4 3.8 38.0 1.0 CA A:VAL3 3.8 22.7 1.0 CG A:LYS368 3.9 26.2 1.0 C A:VAL3 3.9 27.2 1.0 CA A:LYS4 4.0 35.6 1.0 CG1 A:VAL3 4.1 22.7 1.0 O A:PHE2 4.3 22.6 1.0 CG A:LYS4 4.3 43.3 1.0 CB A:VAL3 4.5 22.6 1.0 N A:ASP5 4.8 40.4 1.0 N A:VAL3 4.8 22.0 1.0 O A:HOH932 4.9 43.5 1.0 CG2 A:VAL3 4.9 23.7 1.0 C A:LYS4 5.0 38.8 1.0

Chlorine binding site 3 out of 3 in the OYE1-W116I Complexed with (S)-Carvone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of OYE1-W116I Complexed with (S)-Carvone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:31.4 occ:1.00 CG2 A:ILE181 3.8 19.4 1.0 NZ A:LYS239 3.8 30.3 1.0 O A:ILE235 3.9 24.1 1.0 CA A:ILE235 4.0 24.9 1.0 CB A:ILE235 4.0 23.9 1.0 CG2 A:ILE235 4.1 24.3 1.0 CE A:LYS239 4.2 25.3 1.0 C A:ILE235 4.4 24.4 1.0 CD A:LYS239 4.5 22.6 1.0 O A:ALA234 4.6 27.6 1.0 CB A:ILE181 4.6 19.4 1.0 O A:HOH818 4.7 45.2 1.0 O A:HOH901 4.8 32.0 1.0 CG1 A:ILE181 4.8 19.7 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