Iodine 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:

Chlorine

(Cl)

1 atom

The binding sites of Iodine 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 Iodine atom.
In total 2 binding sites of Iodine where determined in the Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36, PDB code: 6vu4:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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 C:I101 b:94.9 occ:1.00 HG21 C:VAL17 3.1 44.5 1.0 HG21 C:VAL5 3.3 53.2 1.0 O C:HOH216 3.4 40.5 1.0 HG11 C:VAL5 4.0 48.9 1.0 CG2 C:VAL17 4.1 37.0 1.0 HG11 C:VAL17 4.2 48.4 1.0 CG2 C:VAL5 4.3 44.2 1.0 HG23 C:VAL17 4.4 44.5 1.0 O C:HOH204 4.5 48.7 1.0 HG22 C:VAL17 4.6 44.5 1.0 HG22 C:VAL5 4.6 53.2 1.0 HG23 C:VAL5 4.7 53.2 1.0 CG1 C:VAL5 4.8 40.6 1.0 HB C:VAL17 4.8 44.1 1.0 HG13 C:VAL5 4.9 48.9 1.0 CB C:VAL17 4.9 36.6 1.0 CG1 C:VAL17 5.0 40.2 1.0

Iodine binding site 2 out of 2 in the Structure of A Beta-Hairpin Peptide Mimic Derived From Abeta 14-36


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 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:I101 b:68.9 occ:0.50 HZ2 A:LYS3 2.9 60.4 1.0 HE3 A:LYS3 3.2 45.4 1.0 HZ1 A:LYS3 3.2 60.4 1.0 NZ A:LYS3 3.4 50.2 1.0 CE A:LYS3 3.8 37.7 1.0 HD2 A:LYS3 4.1 42.5 1.0 HZ3 A:LYS3 4.2 60.4 1.0 CD A:LYS3 4.5 35.4 1.0 HE2 A:LYS3 4.5 45.4 1.0 HG3 A:LYS3 4.9 35.8 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