Chlorine in PDB 4k7y: OYE1-W116T

All present enzymatic activity of OYE1-W116T:
1.6.99.1;

The structure of OYE1-W116T, PDB code: 4k7y 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)	23.59 / 1.20
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.327, 141.327, 42.832, 90.00, 90.00, 90.00
R / Rfree (%)	11.5 / 13.5

The structure of OYE1-W116T also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the OYE1-W116T (pdb code 4k7y). 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-W116T, PDB code: 4k7y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the OYE1-W116T


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of OYE1-W116T within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:31.1 occ:0.83 OD1 A:ASN194 0.7 6.5 0.3 CG A:ASN194 1.8 8.2 0.3 O A:HOH1165 2.1 31.1 0.6 HE2 A:HIS191 2.4 10.1 1.0 HD21 A:ASN194 2.5 12.7 0.7 ND2 A:ASN194 2.8 9.4 0.3 HD22 A:ASN194 2.9 11.3 0.3 CB A:ASN194 3.0 8.7 0.3 HB3 A:ASN194 3.0 10.4 0.3 HE1 A:TYR196 3.2 14.4 1.0 NE2 A:HIS191 3.2 8.4 1.0 HB2 A:ASN194 3.2 9.3 0.7 HB2 A:ASN194 3.3 10.4 0.3 N3 A:FMN401 3.3 6.9 1.0 ND2 A:ASN194 3.3 10.6 0.7 C2 A:FMN401 3.3 6.5 1.0 C4 A:FMN401 3.4 7.3 1.0 CE1 A:TYR196 3.4 12.0 1.0 N1 A:FMN401 3.5 7.1 1.0 HB3 A:ASN194 3.5 9.3 0.7 C4A A:FMN401 3.5 7.0 1.0 HD21 A:ASN194 3.6 11.3 0.3 C10 A:FMN401 3.6 7.2 1.0 OH A:TYR196 3.7 14.0 1.0 CZ A:TYR196 3.7 11.9 1.0 CB A:ASN194 3.7 7.8 0.7 HN3 A:FMN401 3.8 8.2 1.0 HD22 A:ASN194 3.9 12.7 0.7 O2 A:FMN401 3.9 6.8 1.0 HE1 A:HIS191 4.0 10.1 1.0 HE2 A:PHE250 4.0 25.5 1.0 CG A:ASN194 4.0 8.3 0.7 CE1 A:HIS191 4.0 8.4 1.0 O4 A:FMN401 4.1 8.2 1.0 CD1 A:TYR196 4.2 10.8 1.0 HH A:TYR196 4.2 16.9 1.0 O A:HOH723 4.3 12.4 1.0 CD2 A:HIS191 4.3 8.8 1.0 N5 A:FMN401 4.3 7.9 1.0 CA A:ASN194 4.4 8.9 0.3 HA A:ASN194 4.4 10.7 0.3 HD2 A:HIS191 4.4 10.6 1.0 N10 A:FMN401 4.4 6.8 1.0 HD1 A:TYR196 4.5 13.0 1.0 CE2 A:TYR196 4.6 11.0 1.0 H1'1 A:FMN401 4.8 8.4 1.0 O A:HOH813 4.8 27.3 1.0 HD2 A:PHE250 4.8 21.8 1.0 CE2 A:PHE250 4.9 21.2 1.0 HG1 A:THR37 4.9 9.9 1.0

Chlorine binding site 2 out of 2 in the OYE1-W116T


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of OYE1-W116T within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:31.1 occ:1.00 H A:ASP83 2.4 10.7 1.0 HD22 A:ASN126 2.5 14.3 1.0 HA A:TYR82 3.0 10.7 1.0 HD2 A:PHE123 3.1 18.8 1.0 ND2 A:ASN126 3.2 11.9 1.0 O A:HOH567 3.2 12.7 1.0 N A:ASP83 3.3 8.9 1.0 HB2 A:ASP83 3.3 14.0 1.0 HD21 A:ASN126 3.4 14.3 1.0 HE2 A:PHE123 3.4 21.3 1.0 CD2 A:PHE123 3.8 15.7 1.0 CA A:TYR82 3.9 8.9 1.0 CE2 A:PHE123 3.9 17.7 1.0 CB A:ASP83 4.0 11.7 1.0 C A:TYR82 4.1 9.1 1.0 HB3 A:TYR82 4.2 11.3 1.0 CA A:ASP83 4.2 9.8 1.0 H A:ASN84 4.2 10.3 1.0 CG A:ASP83 4.2 12.8 1.0 HD1 A:TYR82 4.3 11.9 1.0 OD2 A:ASP83 4.3 16.9 1.0 O A:HOH689 4.4 21.5 1.0 CG A:ASN126 4.4 12.8 1.0 O A:GLY81 4.4 10.0 1.0 CB A:TYR82 4.6 9.4 1.0 OD1 A:ASN126 4.8 14.7 1.0 HB3 A:ASP83 4.9 14.0 1.0 N A:ASN84 4.9 8.6 1.0 HA A:ASP83 4.9 11.7 1.0 HB2 A:PHE123 4.9 14.4 1.0 N A:TYR82 5.0 9.2 1.0 OD1 A:ASP83 5.0 14.2 1.0 CD1 A:TYR82 5.0 9.9 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