Chlorine in PDB 5ff3: Hyde From T. Maritima in Complex with 4R-Tca

The structure of Hyde From T. Maritima in Complex with 4R-Tca, PDB code: 5ff3 was solved by R.Rohac, P.Amara, A.Benjdia, L.Martin, P.Ruffie, A.Favier, O.Berteau, J.M.Mouesca, J.C.Fontecilla-Camps, Y.Nicolet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.90 / 1.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.000, 79.190, 86.240, 90.00, 90.00, 90.00
R / Rfree (%)	11.8 / 14.2

The structure of Hyde From T. Maritima in Complex with 4R-Tca also contains other interesting chemical elements:

Iron

(Fe)

6 atoms

The binding sites of Chlorine atom in the Hyde From T. Maritima in Complex with 4R-Tca (pdb code 5ff3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hyde From T. Maritima in Complex with 4R-Tca, PDB code: 5ff3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hyde From T. Maritima in Complex with 4R-Tca


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hyde From T. Maritima in Complex with 4R-Tca within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:13.4 occ:1.00 O A:HOH895 3.1 14.7 0.2 OG1 A:THR134 3.1 10.1 1.0 O A:HOH762 3.2 14.9 1.0 NH1 A:ARG155 3.3 10.3 1.0 NE A:ARG54 3.5 11.1 1.0 CD A:ARG54 3.7 11.1 1.0 CD A:ARG155 3.8 10.6 1.0 SD A:MET224 3.8 12.3 0.6 CG2 A:THR134 3.9 9.2 1.0 CB A:THR134 3.9 8.7 1.0 CG A:ARG54 3.9 11.7 1.0 CG2 A:THR103 3.9 9.7 1.0 CZ A:ARG54 4.0 10.8 1.0 O A:HOH920 4.2 30.9 1.0 CZ A:ARG155 4.3 10.0 1.0 NH2 A:ARG54 4.3 12.0 1.0 NE A:ARG155 4.4 10.8 1.0 CG2 A:VAL105 4.4 10.4 1.0 CB A:ARG54 4.5 11.2 1.0 CE A:MET224 4.5 13.8 0.5 CE A:MET291 4.6 19.9 0.8 CG A:ARG155 4.7 10.1 1.0 NH1 A:ARG54 4.8 11.1 1.0 CB A:ARG155 4.8 9.4 1.0 CD2 A:LEU157 4.8 15.8 1.0 CB A:THR103 4.9 10.1 1.0 OG1 A:THR103 4.9 10.0 1.0

Chlorine binding site 2 out of 2 in the Hyde From T. Maritima in Complex with 4R-Tca


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hyde From T. Maritima in Complex with 4R-Tca within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:14.6 occ:0.70 O A:HOH798 3.0 13.9 1.0 O A:HOH830 3.3 14.9 1.0 NH2 A:ARG159 3.3 14.3 1.0 O A:HOH829 3.4 34.5 1.0 CD A:PRS413 3.4 19.8 1.0 CG A:PRO266 3.5 8.0 0.5 CA A:GLY226 3.6 10.2 1.0 SD A:MET291 3.8 19.3 0.2 CG2 A:THR268 3.8 10.9 1.0 CG A:PRO266 3.9 8.7 0.6 N A:PRS413 3.9 19.9 1.0 NE A:ARG159 4.0 14.1 1.0 CZ A:ARG159 4.1 13.4 1.0 CB A:PRO266 4.3 9.6 0.6 CB A:PRO266 4.3 9.4 0.5 CE A:MET291 4.4 19.9 0.8 SG A:PRS413 4.4 16.4 1.0 C A:GLY226 4.5 10.3 1.0 O A:HOH721 4.6 13.3 1.0 N A:GLY226 4.6 10.3 1.0 CD A:PRO266 4.6 9.9 0.5 CD A:PRO266 4.6 10.3 0.6 CE A:MET291 4.9 28.4 0.2 SD A:MET291 4.9 16.4 0.8 O A:HOH920 4.9 30.9 1.0 CD1 A:LEU157 5.0 15.9 1.0

R.Rohac, P.Amara, A.Benjdia, L.Martin, P.Ruffie, A.Favier, O.Berteau, J.M.Mouesca, J.C.Fontecilla-Camps, Y.Nicolet. Carbon-Sulfur Bond-Forming Reaction Catalysed By the Radical Sam Enzyme Hyde. Nat.Chem. V. 8 491 2016.
ISSN: ESSN 1755-4349
PubMed: 27102684
DOI: 10.1038/NCHEM.2490