Chlorine in PDB 6ugb: C3 Symmetric Peptide Design Number 2, Baby Basil

The structure of C3 Symmetric Peptide Design Number 2, Baby Basil, PDB code: 6ugb was solved by V.K.Mulligan, C.S.Kang, I.Antselovich, M.R.Sawaya, T.O.Yeates, D.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.41 / 0.95
Space group	P -3
Cell size a, b, c (Å), α, β, γ (°)	24.720, 24.720, 19.590, 90.00, 90.00, 120.00
R / Rfree (%)	15.9 / 16.2

The structure of C3 Symmetric Peptide Design Number 2, Baby Basil also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the C3 Symmetric Peptide Design Number 2, Baby Basil (pdb code 6ugb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the C3 Symmetric Peptide Design Number 2, Baby Basil, PDB code: 6ugb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the C3 Symmetric Peptide Design Number 2, Baby Basil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of C3 Symmetric Peptide Design Number 2, Baby Basil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:10.3 occ:1.00 ZN B:ZN101 2.2 8.1 1.0 OD2 B:ASP3 3.4 7.9 1.0 O B:HOH202 3.7 17.7 1.0 CL B:CL103 3.9 10.2 1.0 OD1 B:ASP3 3.9 9.0 1.0 CG B:ASP3 3.9 7.6 1.0 NA A:NA102 4.8 7.5 0.3

Chlorine binding site 2 out of 2 in the C3 Symmetric Peptide Design Number 2, Baby Basil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of C3 Symmetric Peptide Design Number 2, Baby Basil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:10.2 occ:1.00 ZN B:ZN101 2.2 8.1 1.0 OD2 B:ASP3 3.5 7.9 1.0 OD1 B:ASP3 3.8 9.0 1.0 CL B:CL102 3.9 10.3 1.0 CG B:ASP3 4.0 7.6 1.0 O B:HOH202 4.1 17.7 1.0 NA A:NA102 4.9 7.5 0.3

V.K.Mulligan, C.S.Kang, M.R.Sawaya, S.Rettie, X.Li, I.Antselovich, T.W.Craven, A.M.Watkins, J.W.Labonte, F.Dimaio, T.O.Yeates, D.Baker. Computational Design of Mixed Chirality Peptide Macrocycles with Internal Symmetry. Protein Sci. V. 29 2433 2020.
ISSN: ESSN 1469-896X
PubMed: 33058266
DOI: 10.1002/PRO.3974