Fluorine in PDB 8t89: Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet

The structure of Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet, PDB code: 8t89 was solved by M.R.Sawaya, J.A.Raskatov, A.Hazari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.50 / 1.50
Space group	P -1
Cell size a, b, c (Å), α, β, γ (°)	11.69, 11.7, 18.51, 89.96, 91.78, 110.51
R / Rfree (%)	22.5 / 22.7

The binding sites of Fluorine atom in the Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet (pdb code 8t89). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet, PDB code: 8t89:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:46.0 occ:1.00 F1 A:TFA101 0.0 46.0 1.0 C2 A:TFA101 1.3 48.9 1.0 F2 A:TFA101 2.1 45.8 1.0 F3 A:TFA101 2.1 44.1 1.0 C1 A:TFA101 2.3 35.8 1.0 O A:TFA101 2.8 39.0 1.0 OXT A:TFA101 3.1 29.4 1.0 O A:HOH202 4.6 28.5 0.5

Fluorine binding site 2 out of 3 in the Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:45.8 occ:1.00 F2 A:TFA101 0.0 45.8 1.0 C2 A:TFA101 1.3 48.9 1.0 F1 A:TFA101 2.1 46.0 1.0 F3 A:TFA101 2.1 44.1 1.0 C1 A:TFA101 2.4 35.8 1.0 OXT A:TFA101 2.6 29.4 1.0 HB2 A:LEU17 3.4 20.7 1.0 HD22 A:LEU17 3.5 29.1 1.0 O A:TFA101 3.6 39.0 1.0 HB3 A:LEU17 3.9 20.7 1.0 CB A:LEU17 4.1 21.2 1.0 CD2 A:LEU17 4.4 31.3 1.0 HD23 A:LEU17 4.5 29.1 1.0 HD13 A:LEU17 4.7 26.1 1.0 H2 A:LYS16 4.8 19.1 1.0 CG A:LEU17 4.9 24.7 1.0 C A:LYS16 5.0 17.3 1.0 N A:LEU17 5.0 16.9 1.0

Fluorine binding site 3 out of 3 in the Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Racemic Mixture of Amyloid Beta Segment 16-Klvffa-21 Forms Heterochiral Rippled Beta-Sheet within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:44.1 occ:1.00 F3 A:TFA101 0.0 44.1 1.0 C2 A:TFA101 1.3 48.9 1.0 F1 A:TFA101 2.1 46.0 1.0 F2 A:TFA101 2.1 45.8 1.0 C1 A:TFA101 2.4 35.8 1.0 O A:TFA101 2.8 39.0 1.0 OXT A:TFA101 3.3 29.4 1.0 HB2 A:LEU17 3.7 20.7 1.0 HD22 A:LEU17 3.8 29.1 1.0 HD13 A:LEU17 4.0 26.1 1.0 CB A:LEU17 4.6 21.2 1.0 CD2 A:LEU17 4.7 31.3 1.0 HB3 A:LEU17 4.9 20.7 1.0 CD1 A:LEU17 4.9 26.7 1.0 H3 A:LYS16 5.0 19.1 1.0 O A:LYS16 5.0 19.8 1.0

A.Hazari, M.R.Sawaya, M.Sajimon, N.Vlahakis, J.Rodriguez, D.Eisenberg, J.A.Raskatov. Racemic Peptides From Amyloid Beta and Amylin Form Rippled Beta-Sheets Rather Than Pleated Beta-Sheets. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37972334
DOI: 10.1021/JACS.3C11712