Chlorine in PDB 5u9t: The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment

The structure of The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment, PDB code: 5u9t was solved by L.Ruckthong, A.F.A.Peacock, J.A.Stuckey, V.L.Pecoraro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.53 / 1.92
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.119, 28.977, 43.917, 90.00, 119.83, 90.00
R / Rfree (%)	19.7 / 22.8

The structure of The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment also contains other interesting chemical elements:

Zinc	(Zn)	6 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment (pdb code 5u9t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment, PDB code: 5u9t:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl112 b:58.5 occ:1.00 ZN A:ZN104 2.4 41.2 0.7 SG A:DCY16 2.5 38.0 0.7 SG A:DCY16 3.0 35.5 0.3 SG C:DCY16 3.4 29.4 0.7 CG A:LEU12 3.5 36.6 1.0 O B:LEU12 3.6 30.7 1.0 CD1 A:LEU12 3.8 37.8 1.0 SG B:DCY16 3.9 40.5 0.8 CD2 B:LEU12 4.0 40.6 1.0 CD2 A:LEU12 4.1 42.4 1.0 CB A:DCY16 4.1 33.7 0.7 CB A:DCY16 4.1 32.1 0.3 SG C:DCY16 4.2 22.1 0.3 C B:LEU12 4.2 30.2 1.0 CB B:DCY16 4.2 32.4 0.8 O A:LEU12 4.3 26.4 1.0 CB B:LEU12 4.3 31.5 1.0 CD2 C:LEU12 4.3 33.2 1.0 CD1 C:LEU12 4.5 35.4 1.0 CA B:DCY16 4.6 29.2 0.8 CB A:LEU12 4.7 28.1 1.0 CA B:LEU12 4.7 30.3 1.0 CG B:LEU12 4.7 38.2 1.0 CB C:DCY16 4.8 28.2 0.7 N B:DCY16 4.8 29.0 1.0 CA A:DCY16 4.9 30.7 0.7 CA A:DCY16 4.9 30.3 0.3 C A:LEU12 4.9 27.2 1.0 CG C:LEU12 5.0 34.2 1.0

Chlorine binding site 2 out of 2 in the The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Tris-Thiolate Zn(II)S3CL Binding Site Engineered By D-Cysteine Ligands in De Novo Three-Stranded Coiled Coil Environment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl114 b:71.7 occ:1.00 NZ A:LYS7 2.7 48.2 1.0 C8 A:15P110 3.0 51.7 1.0 C9 A:15P110 3.3 58.4 1.0 O4 A:15P110 3.7 56.2 1.0 O3 A:15P110 3.8 40.8 1.0 C7 A:15P110 3.9 46.0 1.0 CE A:LYS7 4.1 39.3 1.0 O2 A:15P110 4.3 35.3 1.0 O1 A:15P110 4.3 42.1 1.0 C10 A:15P110 4.5 62.2 1.0 OXT A:15P110 4.6 45.6 1.0 C4 A:15P110 4.7 37.6 1.0 C1 A:15P110 4.7 44.3 1.0 C6 A:15P110 4.8 39.3 1.0 C5 A:15P110 4.9 37.8 1.0

L.Ruckthong, A.F.A.Peacock, C.E.Pascoe, L.Hemmingsen, J.A.Stuckey, V.L.Pecoraro. D-Cysteine Ligands Control Metal Geometries Within De Novo Designed Three-Stranded Coiled Coils. Chemistry V. 23 8232 2017.
ISSN: ISSN 1521-3765
PubMed: 28384393
DOI: 10.1002/CHEM.201700660