Chlorine in PDB 5fex: Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction)

The structure of Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction), PDB code: 5fex 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)	44.02 / 1.32
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.120, 79.460, 86.570, 90.00, 90.00, 90.00
R / Rfree (%)	11.3 / 14.7

The structure of Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction) also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction) (pdb code 5fex). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction), PDB code: 5fex:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction)


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 Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:16.9 occ:1.00 OG1 A:THR134 3.0 11.2 1.0 NH1 A:ARG155 3.3 11.2 1.0 O A:HOH749 3.3 21.4 1.0 NE A:ARG54 3.5 12.7 1.0 CD A:ARG54 3.7 11.3 1.0 CD A:ARG155 3.7 10.7 1.0 SD A:MET224 3.8 13.2 0.4 CB A:THR134 3.8 9.4 1.0 CG2 A:THR134 3.9 10.6 1.0 CG2 A:THR103 3.9 9.8 1.0 CG A:ARG54 4.0 12.1 1.0 CZ A:ARG54 4.0 11.6 1.0 CZ A:ARG155 4.3 10.9 1.0 NH2 A:ARG54 4.3 15.7 1.0 NE A:ARG155 4.4 11.6 1.0 CE A:MET224 4.4 16.7 0.6 CG2 A:VAL105 4.5 11.2 1.0 CB A:ARG54 4.5 11.3 1.0 O A:HOH932 4.6 22.3 1.0 CG A:ARG155 4.7 10.7 1.0 CB A:ARG155 4.7 9.4 1.0 NH1 A:ARG54 4.8 12.0 1.0 CD2 A:LEU157 4.8 19.2 1.0 CB A:THR103 4.9 10.2 1.0 OG1 A:THR103 4.9 10.2 1.0

Chlorine binding site 2 out of 3 in the Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction)


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 Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:21.9 occ:0.60 O A:HOH818 3.0 18.1 1.0 O A:HOH848 3.3 21.2 1.0 NH2 A:ARG159 3.4 18.4 1.0 N A:SEC412 3.4 16.1 0.7 O A:HOH793 3.5 52.8 1.0 CG A:PRO266 3.8 12.9 1.0 CA A:GLY226 3.8 11.6 1.0 CG2 A:THR268 3.9 14.5 1.0 SD A:MET291 3.9 17.8 0.5 NE A:ARG159 4.0 16.1 1.0 SE A:SEC412 4.1 18.9 0.7 CZ A:ARG159 4.2 18.4 1.0 CB A:PRO266 4.6 10.2 1.0 O A:HOH715 4.6 16.8 1.0 CA A:SEC412 4.7 16.8 0.7 C A:GLY226 4.7 11.0 1.0 O A:HOH932 4.7 22.3 1.0 SD A:MET291 4.7 25.1 0.5 N A:GLY226 4.9 10.7 1.0 CE A:MET291 4.9 18.4 0.5 CB A:SEC412 4.9 15.3 0.7 CD A:PRO266 4.9 11.3 1.0 CD1 A:LEU157 5.0 18.4 1.0 O A:HOH697 5.0 18.5 1.0

Chlorine binding site 3 out of 3 in the Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hyde From T. Maritima in Complex with Se-Adenosyl-L-Selenocysteine (Tfinal of the Reaction) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:34.6 occ:0.30 C A:SEC412 0.4 14.9 0.7 O A:SEC412 1.0 13.2 0.7 CA A:SEC412 1.5 16.8 0.7 OXT A:SEC412 1.6 15.1 0.7 N A:SEC412 2.3 16.1 0.7 CB A:SEC412 2.3 15.3 0.7 O A:HOH609 3.2 17.5 1.0 OH A:TYR306 3.6 17.2 1.0 N A:ALA270 3.7 12.3 1.0 O A:HOH697 3.8 18.5 1.0 O A:HOH529 3.9 28.1 1.0 N A:THR269 4.0 12.3 1.0 SE A:SEC412 4.1 18.9 0.7 CB A:THR268 4.2 12.6 1.0 CB A:THR269 4.2 16.7 1.0 CE2 A:TYR306 4.2 14.7 1.0 CB A:ALA270 4.3 13.0 1.0 O A:HOH835 4.3 19.9 0.3 CZ A:TYR306 4.4 16.1 1.0 CA A:THR269 4.4 14.2 1.0 NH2 A:ARG159 4.4 18.4 1.0 C A:THR269 4.5 13.6 1.0 CA A:ALA270 4.6 12.5 1.0 C A:THR268 4.7 12.5 1.0 OG1 A:THR268 4.8 14.1 1.0 CG2 A:THR268 4.8 14.5 1.0 CA A:THR268 4.8 12.2 1.0 O4' A:5AD410 4.9 18.4 1.0 O A:HOH793 4.9 52.8 1.0 OG1 A:THR269 5.0 20.2 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