Chlorine in PDB 6z93: [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)

The structure of [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ), PDB code: 6z93 was solved by L.Pecqueur, J.Zhou, M.Fontecave, B.Golinelli-Pimpaneau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.03 / 1.51
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	134.381, 85.812, 39.512, 90.00, 93.92, 90.00
R / Rfree (%)	16.8 / 19.4

The structure of [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ) also contains other interesting chemical elements:

Iron

(Fe)

8 atoms

The binding sites of Chlorine atom in the [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ) (pdb code 6z93). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ), PDB code: 6z93:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:48.8 occ:0.80 O A:HOH440 3.3 29.1 1.0 NH2 A:ARG17 3.4 25.1 1.0 NZ A:LYS23 3.5 45.3 1.0 CE A:LYS23 4.0 43.8 1.0 CE1 A:TYR18 4.2 26.5 1.0 OH A:TYR18 4.3 32.6 1.0 CZ A:ARG17 4.5 27.1 1.0 NE2 A:GLN21 4.6 48.7 1.0 OD2 A:ASP19 4.6 30.3 1.0 CZ A:TYR18 4.8 28.4 1.0 NE A:ARG17 4.8 26.5 1.0

Chlorine binding site 2 out of 2 in the [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:56.8 occ:0.80 O A:HOH468 3.5 34.5 1.0 NZ A:LYS98 3.7 22.4 1.0 O A:HOH525 3.8 52.9 1.0 O A:GLU99 3.9 20.2 1.0 NH1 A:ARG108 4.1 40.1 1.0 NH2 A:ARG108 4.3 42.2 1.0 CE A:LYS98 4.4 21.9 1.0 NH2 A:ARG17 4.5 25.1 1.0 CZ A:ARG108 4.7 41.2 1.0 OH A:TYR110 4.7 40.1 1.0 C A:GLU99 4.9 20.2 1.0 CA A:GLY100 4.9 21.0 1.0

J.Zhou, L.Pecqueur, A.Aucynaite, J.Fuchs, R.Rutkiene, J.Vaitekunas, R.Meskys, M.Boll, M.Fontecave, J.Urbonavicius, B.Golinelli-Pimpaneau. Structural Evidence For A [4FE-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 32929873
DOI: 10.1002/ANIE.202011211