Chlorine in PDB 5u9u: De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands

The structure of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands, PDB code: 5u9u was solved by L.Ruckthong, 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)	34.52 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.327, 67.517, 69.034, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 19.9

The structure of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands (pdb code 5u9u). 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 De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands, PDB code: 5u9u:

Chlorine binding site 1 out of 1 in the De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of De Novo Three-Stranded Coiled Coil Peptide Containing A Tris-Thiolate Site Engineered By D-Cysteine Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl105 b:91.0 occ:1.00 OE2 B:GLU6 2.4 37.0 0.5 OE1 B:GLU6 2.6 57.7 0.5 OE1 B:GLU6 2.6 59.9 0.5 CD B:GLU6 2.8 53.4 0.5 CD B:GLU6 3.6 63.7 0.5 OE2 B:GLU3 3.8 27.5 1.0 O B:HOH204 3.9 42.9 1.0 OE2 B:GLU6 4.0 62.1 0.5 OE1 A:GLU1 4.1 32.3 1.0 CG B:GLU3 4.1 28.7 1.0 CD B:GLU3 4.1 32.3 1.0 CG B:GLU6 4.3 31.4 0.5 CG B:GLU6 4.8 36.9 0.5 CD A:GLU1 5.0 32.4 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