Chlorine in PDB 8qml: (2R,4R)-Metda Bound Hyde Structure (Control Experiment)

The structure of (2R,4R)-Metda Bound Hyde Structure (Control Experiment), PDB code: 8qml 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)	23.14 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.48, 79.22, 85.16, 90, 90, 90
R / Rfree (%)	15.4 / 19.3

The structure of (2R,4R)-Metda Bound Hyde Structure (Control Experiment) also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the (2R,4R)-Metda Bound Hyde Structure (Control Experiment) (pdb code 8qml). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the (2R,4R)-Metda Bound Hyde Structure (Control Experiment), PDB code: 8qml:

Chlorine binding site 1 out of 1 in the (2R,4R)-Metda Bound Hyde Structure (Control Experiment)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of (2R,4R)-Metda Bound Hyde Structure (Control Experiment) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:22.6 occ:1.00 OG1 A:THR134 3.0 18.6 1.0 O A:HOH697 3.1 25.4 1.0 NH1 A:ARG155 3.3 17.6 1.0 NE A:ARG54 3.4 23.0 1.0 CD A:ARG54 3.7 20.6 1.0 CD A:ARG155 3.7 20.9 1.0 CG2 A:THR103 3.8 18.8 1.0 SD A:MET224 3.8 20.3 0.4 CG2 A:THR134 3.8 17.6 1.0 CB A:THR134 3.8 18.1 1.0 CG A:ARG54 3.9 19.8 1.0 CZ A:ARG54 4.0 24.8 1.0 CZ A:ARG155 4.2 20.9 1.0 NH2 A:ARG54 4.3 22.2 1.0 CG2 A:VAL105 4.4 18.6 1.0 NE A:ARG155 4.4 19.7 1.0 CB A:ARG54 4.4 21.0 1.0 CE A:MET224 4.5 24.5 0.6 O A:HOH795 4.5 40.3 1.0 CB A:ARG155 4.7 19.2 1.0 CG A:ARG155 4.7 20.0 1.0 NH1 A:ARG54 4.7 21.3 1.0 CB A:THR103 4.8 18.8 1.0 CD2 A:LEU157 4.8 22.0 1.0 OG1 A:THR103 4.9 20.9 1.0 CE A:MET224 4.9 33.8 0.4

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