Chlorine in PDB 5f1t: Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55.

The structure of Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55., PDB code: 5f1t was solved by P.J.Salveson, R.K.Spencer, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.76 / 1.97
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	77.518, 77.518, 77.518, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 22.1

The structure of Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55. also contains other interesting chemical elements:

Iodine

(I)

7 atoms

The binding sites of Chlorine atom in the Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55. (pdb code 5f1t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55., PDB code: 5f1t:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:50.9 occ:1.00 H2 A:ORN9 2.3 26.2 1.0 O B:HOH207 2.7 60.8 1.0 HG3 A:ORN9 3.1 26.9 1.0 N A:ORN9 3.2 21.8 1.0 O A:HOH212 3.3 51.5 1.0 H3 A:ORN9 3.4 26.2 1.0 HD2 A:ORN9 3.5 26.7 1.0 HA A:ORN9 3.5 23.9 1.0 O B:HOH203 3.6 54.9 1.0 H A:ORN9 3.9 26.2 1.0 CA A:ORN9 3.9 19.9 1.0 HD3 A:ORN9 3.9 26.7 1.0 CG A:ORN9 4.0 22.5 1.0 CD A:ORN9 4.0 22.3 1.0 HB3 B:SER8 4.1 44.2 1.0 O A:HOH211 4.3 19.9 1.0 CB A:ORN9 4.5 20.1 1.0 O A:HOH208 4.7 51.0 1.0 O A:HOH202 4.7 27.4 1.0 HB2 B:SER8 4.8 44.2 1.0 O A:HOH201 4.8 17.9 1.0 HG2 A:ORN9 4.8 26.9 1.0 CB B:SER8 4.9 36.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:43.6 occ:1.00 O F:HOH108 2.2 24.0 1.0 HE2 A:HIS11 2.4 21.8 1.0 HE2 F:HIS11 2.6 32.1 1.0 O A:HOH207 2.6 34.6 1.0 HG2 F:ORN9 2.9 49.9 1.0 NE2 A:HIS11 3.1 18.1 1.0 HB2 F:ORN9 3.2 46.4 1.0 HE1 A:HIS11 3.2 22.1 1.0 NE2 F:HIS11 3.3 26.7 1.0 HE1 A:ORN9 3.4 25.3 1.0 HA A:SER8 3.5 42.1 1.0 HE1 F:HIS11 3.5 31.0 1.0 CE1 A:HIS11 3.5 18.4 1.0 HG2 A:ORN9 3.7 26.9 1.0 CE1 F:HIS11 3.7 25.8 1.0 CG F:ORN9 3.8 41.6 1.0 O F:HOH106 3.8 75.9 1.0 CB F:ORN9 3.8 38.7 1.0 HB3 F:ORN9 3.9 46.4 1.0 NE A:ORN9 4.0 21.1 1.0 O A:HOH215 4.2 62.9 1.0 CA A:SER8 4.3 35.1 1.0 O A:HOH210 4.3 50.9 1.0 HG3 F:ORN9 4.4 49.9 1.0 HB3 A:ORN9 4.4 24.1 1.0 CD2 A:HIS11 4.4 16.5 1.0 O A:GLY7 4.5 25.5 1.0 HE1 F:ORN9 4.5 45.7 1.0 CD2 F:HIS11 4.6 25.2 1.0 C A:SER8 4.6 35.4 1.0 CG A:ORN9 4.6 22.5 1.0 NE F:ORN9 4.7 38.1 1.0 HD2 A:HIS11 4.8 19.8 1.0 N A:SER8 4.8 32.9 1.0 HB2 A:ORN9 4.8 24.1 1.0 ND1 A:HIS11 4.8 17.3 1.0 CD F:ORN9 4.8 39.6 1.0 CB A:ORN9 4.9 20.1 1.0 CD A:ORN9 4.9 22.3 1.0 C A:GLY7 4.9 24.8 1.0 HD2 F:HIS11 4.9 30.2 1.0 HA F:SER8 4.9 50.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A Macrocyclic Peptide Containing Fragments From Alpha-Synuclein 36-55. within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:39.8 occ:1.00 HE2 D:HIS11 2.5 23.5 1.0 HE2 E:HIS11 2.6 23.6 1.0 O D:HOH207 2.7 38.2 1.0 HG2 E:ORN9 3.0 34.4 1.0 NE2 D:HIS11 3.3 19.6 1.0 NE2 E:HIS11 3.3 19.7 1.0 HE1 D:HIS11 3.3 22.9 1.0 HA D:SER8 3.4 36.3 1.0 HE1 D:ORN9 3.4 33.5 1.0 O B:HOH210 3.4 39.6 1.0 HE1 E:HIS11 3.5 22.6 1.0 HG2 D:ORN9 3.6 33.9 1.0 CE1 D:HIS11 3.6 19.1 1.0 HB2 E:ORN9 3.6 34.4 1.0 CE1 E:HIS11 3.8 18.8 1.0 O E:HOH108 3.8 50.8 1.0 HE1 E:ORN9 3.9 31.0 1.0 CG E:ORN9 4.0 28.7 1.0 HB3 E:ORN9 4.0 34.4 1.0 NE D:ORN9 4.1 27.9 1.0 CB E:ORN9 4.1 28.7 1.0 O D:HOH214 4.3 49.9 1.0 CA D:SER8 4.3 30.2 1.0 HB3 D:ORN9 4.4 26.9 1.0 NE E:ORN9 4.4 25.9 1.0 HA E:SER8 4.4 47.9 1.0 CD2 E:HIS11 4.5 20.5 1.0 CG D:ORN9 4.5 28.2 1.0 CD2 D:HIS11 4.5 17.1 1.0 O D:HOH213 4.6 36.4 1.0 C D:SER8 4.6 31.6 1.0 HG3 B:ORN9 4.7 37.4 1.0 HG3 E:ORN9 4.7 34.4 1.0 HE1 B:HIS11 4.7 25.3 1.0 HB2 D:ORN9 4.8 26.9 1.0 CD E:ORN9 4.8 28.3 1.0 HD2 E:HIS11 4.8 24.6 1.0 CB D:ORN9 4.8 22.4 1.0 CD D:ORN9 4.9 29.8 1.0 HB2 D:SER8 4.9 41.2 1.0 O B:HOH213 4.9 36.5 1.0 O D:GLY7 4.9 26.5 1.0 HD2 D:HIS11 4.9 20.5 1.0 ND1 D:HIS11 4.9 17.5 1.0 ND1 E:HIS11 5.0 18.9 1.0

P.J.Salveson, R.K.Spencer, J.S.Nowick. X-Ray Crystallographic Structure of Oligomers Formed By A Toxic Beta-Hairpin Derived From Alpha-Synuclein: Trimers and Higher-Order Oligomers. J.Am.Chem.Soc. V. 138 4458 2016.
ISSN: ESSN 1520-5126
PubMed: 26926877
DOI: 10.1021/JACS.5B13261