Chlorine in PDB 7jxn: Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation

The structure of Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation, PDB code: 7jxn was solved by A.G.Kreutzer, S.Haerianardakani, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.19 / 2.00
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	37.167, 37.167, 116.994, 90.00, 90.00, 120.00
R / Rfree (%)	27.7 / 30.1

The structure of Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation (pdb code 7jxn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation, PDB code: 7jxn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:21.7 occ:1.00 H A:ALA16 1.7 20.9 1.0 H A:LYS14 2.3 23.1 1.0 HB3 A:SER12 2.5 32.1 1.0 N A:ALA16 2.6 17.5 1.0 HB1 A:ALA16 2.7 21.7 1.0 H A:GLY15 2.7 22.8 1.0 O A:SER12 2.8 17.6 1.0 HB3 A:ALA16 2.8 21.7 1.0 NA A:NA102 2.8 19.9 1.0 N A:GLY15 3.0 19.0 1.0 CB A:ALA16 3.0 18.1 1.0 N A:LYS14 3.1 19.3 1.0 C A:SER12 3.1 17.6 1.0 CB A:SER12 3.2 26.7 1.0 HB2 A:LYS14 3.3 20.9 1.0 CA A:ALA16 3.4 17.9 1.0 HB2 A:SER12 3.4 32.1 1.0 C A:LYS14 3.4 16.6 1.0 CA A:SER12 3.6 23.6 1.0 C A:GLY15 3.6 20.0 1.0 CA A:LYS14 3.6 20.2 1.0 H A:SER12 3.7 29.5 1.0 CA A:GLY15 3.8 17.1 1.0 N A:ASN13 3.9 17.4 1.0 CB A:LYS14 3.9 17.5 1.0 N A:SER12 3.9 24.6 1.0 HB2 A:ALA16 4.0 21.7 1.0 HG22 D:ILE18 4.1 22.3 1.0 HA A:ALA16 4.1 21.5 1.0 O A:ASP9 4.1 18.9 1.0 C A:ASN13 4.1 19.8 1.0 HA2 A:GLY15 4.1 20.5 1.0 O A:LYS14 4.2 16.6 1.0 HG2 A:LYS14 4.2 20.8 1.0 O A:ALA16 4.3 18.2 1.0 C A:ALA16 4.3 18.3 1.0 HA A:ASN13 4.3 21.9 1.0 HB3 A:ASP9 4.3 26.0 1.0 CA A:ASN13 4.4 18.3 1.0 H A:ASN13 4.4 20.9 1.0 OG A:SER12 4.4 24.0 1.0 HA A:SER12 4.5 28.3 1.0 HA A:LYS14 4.5 24.3 1.0 HA3 A:GLY15 4.6 20.5 1.0 CG A:LYS14 4.6 17.4 1.0 CG2 D:ILE18 4.7 18.6 1.0 HG21 D:ILE18 4.7 22.3 1.0 HB3 A:LYS14 4.7 20.9 1.0 OD1 D:ASP9 4.7 15.4 1.0 O A:GLY15 4.7 17.5 1.0 HG23 D:ILE18 4.8 22.3 1.0 C A:GLY11 5.0 21.3 1.0 HG3 A:LYS14 5.0 20.8 1.0

Chlorine binding site 2 out of 2 in the Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Beta Hairpin Derived From ABETA17-36 with An F20CHA Mutation within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:23.8 occ:1.00 H D:ALA16 2.4 23.6 1.0 HB3 D:ALA16 2.7 17.3 1.0 H D:ASN13 3.0 33.5 1.0 O D:ASN13 3.1 29.0 1.0 N D:ALA16 3.3 19.7 1.0 HB3 D:ASN13 3.3 28.2 1.0 O D:ASP9 3.3 25.4 1.0 C D:ASN13 3.3 28.4 1.0 O A:HOH202 3.5 21.8 1.0 CB D:ALA16 3.5 14.4 1.0 HB2 D:ALA16 3.7 17.3 1.0 O D:GLY11 3.7 30.4 1.0 N D:ASN13 3.7 28.0 1.0 CA D:ASN13 3.8 27.2 1.0 N D:LYS14 3.8 30.4 1.0 H D:GLY11 3.9 29.7 1.0 N D:GLY15 3.9 22.6 1.0 HB3 D:ASP9 3.9 19.1 1.0 C D:LYS14 4.0 25.6 1.0 CA D:ALA16 4.0 17.7 1.0 CB D:ASN13 4.0 23.5 1.0 H D:GLY15 4.0 27.1 1.0 HA3 D:GLY11 4.1 25.9 1.0 O D:LYS14 4.1 29.4 1.0 H D:LYS14 4.2 36.5 1.0 C D:GLY11 4.2 20.6 1.0 HA2 D:GLY15 4.2 23.1 1.0 O D:HOH204 4.2 16.4 1.0 C D:GLY15 4.3 16.5 1.0 N D:GLY11 4.3 24.8 1.0 HB1 D:ALA16 4.3 17.3 1.0 CA D:GLY15 4.3 19.2 1.0 HB2 D:ASN13 4.3 28.2 1.0 CA D:GLY11 4.4 21.6 1.0 O D:ALA16 4.5 17.1 1.0 C D:ASP9 4.5 21.2 1.0 CA D:LYS14 4.5 26.7 1.0 C D:ALA16 4.7 14.4 1.0 HA D:ASN13 4.8 32.6 1.0 HA D:ALA16 4.8 21.2 1.0 CB D:ASP9 4.8 16.0 1.0 HA D:LYS14 4.9 32.0 1.0 C D:SER12 4.9 29.4 1.0 O D:HOH208 5.0 20.7 1.0

S.Haerianardakani, A.G.Kreutzer, P.J.Salveson, T.D.Samdin, G.E.Guaglianone, J.S.Nowick. Phenylalanine Mutation to Cyclohexylalanine Facilitates Triangular Trimer Formation By Beta-Hairpins Derived From A Beta. J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126
PubMed: 33237748
DOI: 10.1021/JACS.0C09281