Chlorine in PDB 8qmk: Enzymatically-Produced Complex-B Bound Tmhyde Structure

The structure of Enzymatically-Produced Complex-B Bound Tmhyde Structure, PDB code: 8qmk 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)	34.96 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.83, 83.56, 70.84, 90, 90, 90
R / Rfree (%)	14.3 / 16.8

The structure of Enzymatically-Produced Complex-B Bound Tmhyde Structure also contains other interesting chemical elements:

Iron

(Fe)

5 atoms

The binding sites of Chlorine atom in the Enzymatically-Produced Complex-B Bound Tmhyde Structure (pdb code 8qmk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Enzymatically-Produced Complex-B Bound Tmhyde Structure, PDB code: 8qmk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Enzymatically-Produced Complex-B Bound Tmhyde Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Enzymatically-Produced Complex-B Bound Tmhyde Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:15.5 occ:0.89 HG1 A:THR134 2.3 15.3 1.0 CE A:MET224 2.7 8.5 0.2 OG1 A:THR134 3.1 12.8 1.0 O A:HOH830 3.2 19.4 0.6 HG21 A:THR134 3.3 14.5 1.0 NH1 A:ARG155 3.3 13.1 1.0 O A:HOH830 3.4 12.7 0.4 NE A:ARG54 3.5 13.3 1.0 SD A:MET224 3.7 9.6 0.2 CD A:ARG54 3.7 13.8 1.0 CE A:MET224 3.7 28.8 0.3 CD A:ARG155 3.8 12.1 1.0 CG A:ARG54 3.9 14.5 1.0 CB A:THR134 3.9 10.4 1.0 CG2 A:THR134 4.0 12.1 1.0 CZ A:ARG54 4.0 12.6 1.0 HB A:THR134 4.0 12.5 1.0 CG2 A:THR103 4.1 12.4 1.0 SD A:MET224 4.1 15.2 0.3 O A:HOH1063 4.2 29.3 0.3 HG23 A:THR134 4.2 14.5 1.0 CE A:MET224 4.3 22.6 0.3 CZ A:ARG155 4.3 12.3 1.0 NH2 A:ARG54 4.3 14.3 1.0 NE A:ARG155 4.4 13.4 1.0 SD A:MET224 4.5 35.6 0.2 CG2 A:VAL105 4.5 12.2 1.0 CB A:ARG54 4.6 12.2 1.0 CE A:MET224 4.8 21.9 0.2 HG22 A:THR134 4.8 14.5 1.0 NH1 A:ARG54 4.8 13.6 1.0 CG A:ARG155 4.8 12.5 1.0 CB A:ARG155 4.9 11.4 1.0 CB A:THR103 4.9 11.6 1.0

Chlorine binding site 2 out of 2 in the Enzymatically-Produced Complex-B Bound Tmhyde Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Enzymatically-Produced Complex-B Bound Tmhyde Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:16.9 occ:0.72 O A:HOH964 3.0 52.2 1.0 N A:ASN293 3.2 11.5 1.0 NH2 A:ARG279 3.3 24.3 1.0 CA A:PRO292 3.6 11.4 1.0 NH1 A:ARG279 3.7 19.3 1.0 CB A:SER319 3.7 14.9 1.0 C A:PRO292 3.9 11.2 1.0 CZ A:ARG279 4.0 38.7 1.0 CB A:ASN293 4.1 13.0 1.0 CB A:PRO292 4.2 12.8 1.0 O A:HOH715 4.2 19.9 0.5 CA A:ASN293 4.3 11.3 1.0 O A:ILE291 4.5 12.9 1.0 N A:PRO292 4.7 10.9 1.0 OG A:SER319 4.7 15.2 1.0 CG1 A:VAL323 4.7 17.0 1.0 CA A:SER319 4.8 15.4 1.0 O A:HOH695 4.8 53.9 1.0 O A:ASN293 5.0 13.8 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