Chlorine in PDB 6vu4: Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36

The structure of Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36, PDB code: 6vu4 was solved by M.Wierzbicki, A.Kreutzer, T.Samdin, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.22 / 2.08
Space group	F 4 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.880, 96.880, 96.880, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 27.1

The structure of Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36 also contains other interesting chemical elements:

Iodine

(I)

2 atoms

The binding sites of Chlorine atom in the Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36 (pdb code 6vu4). 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 Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36, PDB code: 6vu4:

Chlorine binding site 1 out of 1 in the Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:69.7 occ:0.33 HG21 A:VAL17 3.7 64.5 1.0 HD3 A:LYS3 3.8 42.5 1.0 HD2 A:LYS3 3.9 42.5 1.0 HG23 A:VAL17 4.1 64.5 1.0 HB3 A:LYS3 4.3 33.1 1.0 CD A:LYS3 4.3 35.4 1.0 CG2 A:VAL17 4.4 53.6 1.0 HZ3 A:LYS3 4.7 60.4 1.0 HZ2 A:LYS3 4.7 60.4 1.0 HB2 A:LYS3 4.7 33.1 1.0 CB A:LYS3 4.9 27.5 1.0

T.D.Samdin, M.Wierzbicki, A.G.Kreutzer, W.J.Howitz, M.Valenzuela, A.Smith, V.Sahrai, N.L.Truex, M.Klun, J.S.Nowick. Effects Ofn-Terminal Residues on the Assembly of Constrained Beta-Hairpin Peptides Derived From A Beta. J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126
PubMed: 32501687
DOI: 10.1021/JACS.0C05186