Chlorine in PDB 8qmn: [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure

The structure of [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure, PDB code: 8qmn was solved by J.Omeiri, L.Martin, A.Usclat, M.V.Cherrier, Y.Nicolet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.91 / 1.48
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.74, 83.63, 70.51, 90, 90, 90
R / Rfree (%)	13.3 / 17.7

The structure of [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure (pdb code 8qmn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure, PDB code: 8qmn:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:17.5 occ:0.98 OG1 A:THR134 3.1 16.9 1.0 O A:HOH740 3.2 18.1 1.0 O A:HOH940 3.2 33.4 1.0 NH1 A:ARG155 3.3 17.0 1.0 NE A:ARG54 3.5 16.9 1.0 CD A:ARG54 3.6 17.3 1.0 CD A:ARG155 3.8 17.4 1.0 SD A:MET224 3.9 15.4 0.7 CB A:THR134 3.9 15.9 1.0 CG2 A:THR103 3.9 16.6 1.0 CG A:ARG54 3.9 17.1 1.0 CG2 A:THR134 3.9 16.5 1.0 CZ A:ARG54 4.0 17.5 1.0 CZ A:ARG155 4.3 17.2 1.0 NH2 A:ARG54 4.3 19.3 1.0 O A:HOH935 4.4 38.6 1.0 NE A:ARG155 4.4 18.1 1.0 CG2 A:VAL105 4.4 16.9 1.0 CB A:ARG54 4.4 17.2 1.0 CG A:ARG155 4.7 17.8 1.0 CE A:MET224 4.7 20.7 0.3 NH1 A:ARG54 4.8 17.4 1.0 CB A:THR103 4.8 17.0 1.0 CB A:ARG155 4.8 16.9 1.0 CD2 A:LEU157 4.9 21.0 1.0 OG1 A:THR103 4.9 17.3 1.0

Chlorine binding site 2 out of 4 in the [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:25.2 occ:0.68 O A:HOH848 2.9 59.9 1.0 N A:ASN293 3.2 16.6 1.0 NH1 A:ARG279 3.5 32.2 1.0 CA A:PRO292 3.5 16.4 1.0 NH2 A:ARG279 3.6 35.0 1.0 CB A:SER319 3.9 20.2 1.0 C A:PRO292 3.9 17.2 1.0 CB A:ASN293 4.0 17.4 0.7 CZ A:ARG279 4.0 33.4 1.0 CB A:ASN293 4.1 16.8 0.3 CA A:ASN293 4.2 17.2 0.7 CA A:ASN293 4.2 16.9 0.3 O A:ILE291 4.3 18.7 1.0 CB A:PRO292 4.3 16.3 1.0 N A:PRO292 4.6 16.0 1.0 OG1 A:THR269 4.7 24.4 0.6 OG A:SER319 4.8 20.9 1.0 CA A:SER319 4.8 19.8 1.0 CG1 A:VAL323 4.9 21.3 1.0 C A:ILE291 4.9 16.7 1.0 O A:ASN293 5.0 17.9 1.0 O A:HOH863 5.0 46.8 1.0

Chlorine binding site 3 out of 4 in the [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:22.5 occ:0.73 O A:HOH799 3.0 21.1 1.0 O A:HOH898 3.1 35.2 1.0 NH1 A:ARG159 3.3 24.7 1.0 O A:HOH832 3.4 20.7 1.0 CG A:PRO266 3.6 16.0 0.5 O A:HOH860 3.7 37.9 1.0 CD1 A:ILE291 3.8 22.5 1.0 CA A:GLY226 3.9 15.1 1.0 CG A:PRO266 3.9 15.4 0.5 CG2 A:THR268 4.0 19.2 1.0 NE A:ARG159 4.1 20.6 1.0 CZ A:ARG159 4.2 23.7 1.0 CB A:PRO266 4.4 15.4 0.5 CB A:PRO266 4.5 15.9 0.5 O A:HOH818 4.5 30.6 1.0 CD A:PRO266 4.7 16.0 0.5 O A:HOH668 4.8 19.5 1.0 CD A:PRO266 4.8 15.4 0.5 C A:GLY226 4.8 15.5 1.0 N A:GLY226 4.8 14.8 1.0 O A:HOH935 4.9 38.6 1.0 CD1 A:LEU157 5.0 20.4 1.0

Chlorine binding site 4 out of 4 in the [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of [Fefe]-Hydrogenase Maturase Hyde From T. Maritima - Dialysis Experiment - Empty Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:47.0 occ:0.92 O A:HOH786 2.4 17.4 0.5 O A:HOH860 3.0 37.9 1.0 N A:ALA270 3.3 20.1 1.0 O A:HOH602 3.4 52.9 1.0 OH A:TYR306 3.4 32.4 1.0 CB A:ALA270 3.7 20.2 1.0 CB A:THR268 3.7 17.9 1.0 N A:THR269 3.8 22.9 1.0 NH1 A:ARG159 3.9 24.7 1.0 CB A:THR269 4.0 25.2 0.4 O A:HOH692 4.0 25.2 1.0 CA A:ALA270 4.1 19.5 1.0 CA A:THR269 4.2 23.6 0.4 OG1 A:THR268 4.2 18.4 1.0 C A:THR269 4.2 21.4 1.0 O A:HOH516 4.2 44.1 1.0 CA A:THR269 4.2 24.0 0.6 CZ A:TYR306 4.3 24.5 1.0 CE2 A:TYR306 4.3 23.5 1.0 CB A:THR269 4.3 27.1 0.6 C A:THR268 4.4 19.5 1.0 CG2 A:THR268 4.5 19.2 1.0 OG1 A:THR269 4.5 24.4 0.4 CA A:THR268 4.6 18.7 1.0 CZ A:ARG159 4.7 23.7 1.0 NH2 A:ARG159 4.8 24.1 1.0 O A:HOH818 4.8 30.6 1.0

J.Omeiri, L.Martin, A.Usclat, M.V.Cherrier, Y.Nicolet. Maturation of the [Fefe]-Hydrogenase: Direct Transfer of the ( Kappa 3-Cysteinate)Feii(Cn)(Co)2 Complex-B From Hydg to Hyde. Angew.Chem.Int.Ed.Engl. 14819 2023.
ISSN: ESSN 1521-3773
PubMed: 37962296
DOI: 10.1002/ANIE.202314819