Chlorine in PDB 6z94: [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)(S-Sad Data)

The structure of [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)(S-Sad Data), PDB code: 6z94 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)	72.17 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	133.759, 85.797, 39.444, 90.00, 93.88, 90.00
R / Rfree (%)	18.3 / 20.7

The structure of [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)(S-Sad Data) 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)(S-Sad Data) (pdb code 6z94). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)(S-Sad Data), PDB code: 6z94:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)(S-Sad Data)


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)(S-Sad Data) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:62.3 occ:1.00 NH2 A:ARG17 3.5 35.9 1.0 NZ A:LYS23 3.6 60.0 1.0 O A:HOH452 3.6 41.7 1.0 CE A:LYS23 4.0 57.8 1.0 OH A:TYR18 4.1 39.9 1.0 CE1 A:TYR18 4.3 34.4 1.0 NE2 A:GLN21 4.3 59.0 1.0 CZ A:ARG17 4.6 37.1 1.0 OD2 A:ASP19 4.6 38.5 1.0 CZ A:TYR18 4.7 36.2 1.0 NE A:ARG17 4.9 34.5 1.0

Chlorine binding site 2 out of 3 in the [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)(S-Sad Data)


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)(S-Sad Data) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:64.8 occ:0.80 O A:HOH431 3.5 64.1 1.0 O A:HOH459 3.6 38.4 1.0 NZ A:LYS98 3.7 28.6 1.0 O A:GLU99 3.8 27.2 1.0 NH1 A:ARG108 4.0 46.5 1.0 NH2 A:ARG108 4.2 48.5 1.0 CE A:LYS98 4.3 28.9 1.0 NH2 A:ARG17 4.4 35.9 1.0 O A:HOH513 4.5 60.7 1.0 CZ A:ARG108 4.6 47.6 1.0 C A:GLU99 4.8 27.1 1.0 OH A:TYR110 4.9 46.9 1.0 CA A:GLY100 4.9 28.1 1.0

Chlorine binding site 3 out of 3 in the [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)(S-Sad Data)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of [4FE-4S]-Dependent Thiouracil Desulfidase Tuds (DUF523VCZ)(S-Sad Data) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:58.2 occ:0.50 O B:HOH463 2.8 68.5 1.0 O B:HOH462 3.4 40.3 1.0 NZ B:LYS98 3.7 35.8 1.0 O B:GLU99 4.0 28.4 1.0 CE B:LYS98 4.2 35.3 1.0 NH2 B:ARG17 4.2 50.0 1.0 NH1 B:ARG108 4.3 44.0 1.0 NH2 B:ARG108 4.4 46.5 1.0 CZ B:ARG108 4.9 45.5 1.0 NH1 B:ARG17 4.9 51.0 1.0 OH B:TYR110 5.0 49.1 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