Chlorine in PDB 4nw8: Crystal Structure of Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V)

The structure of Crystal Structure of Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V), PDB code: 4nw8 was solved by R.K.Spencer, H.Li, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.74 / 2.02
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.680, 68.680, 93.840, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 23.7

The structure of Crystal Structure of Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V) also contains other interesting chemical elements:

Iodine	(I)	12 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V) (pdb code 4nw8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V), PDB code: 4nw8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V)


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 Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:63.6 occ:1.00 H D:ORN15 2.2 33.4 1.0 HA D:LEU14 2.9 29.9 1.0 N D:ORN15 3.1 27.9 1.0 HB3 D:ORN15 3.1 41.5 1.0 O L:HOH101 3.3 32.9 0.9 O D:GLY13 3.5 32.7 1.0 O D:HOH206 3.6 42.6 1.0 CA D:LEU14 3.8 24.9 1.0 CA D:ORN15 3.8 31.0 1.0 CB D:ORN15 3.8 34.6 1.0 C D:LEU14 3.9 26.2 1.0 HD23 D:LEU14 3.9 36.5 1.0 HB2 D:ORN15 4.0 41.5 1.0 O D:ORN15 4.1 29.9 1.0 C D:GLY13 4.4 26.4 1.0 C D:ORN15 4.5 30.2 1.0 N D:LEU14 4.6 23.6 1.0 HD22 D:LEU14 4.6 36.5 1.0 HA D:ORN15 4.6 37.2 1.0 HB3 D:LEU14 4.7 30.0 1.0 CD2 D:LEU14 4.7 30.4 1.0 CB D:LEU14 4.8 25.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V)


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 Macrocycles Containing ABETA17-23 (Lv(Phi)(Mea) Aed) and ABETA30-36 (Aiigl(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl101 b:57.3 occ:1.00 H K:GLY13 2.1 21.7 1.0 HB K:ILE12 2.7 22.1 1.0 HA K:ILE12 2.8 18.0 1.0 O K:HOH213 2.9 47.0 1.0 N K:GLY13 2.9 18.1 1.0 CA K:ILE12 3.4 15.0 1.0 CB K:ILE12 3.4 18.4 1.0 HG22 K:ILE12 3.5 27.1 1.0 C K:ILE12 3.6 16.4 1.0 O K:GLY13 3.8 21.2 1.0 CA K:GLY13 3.9 21.2 1.0 HA3 K:GLY13 3.9 25.4 1.0 CG2 K:ILE12 3.9 22.6 1.0 O K:HOH205 4.2 30.5 0.9 C K:GLY13 4.3 20.7 1.0 HG21 K:ILE12 4.4 27.1 1.0 O K:HOH203 4.4 36.3 1.0 CG1 K:ILE12 4.7 20.0 1.0 HG23 K:ILE12 4.7 27.1 1.0 HA2 K:GLY13 4.7 25.4 1.0 N K:ILE12 4.7 15.4 1.0 NA K:NA102 4.8 26.9 1.0 HD12 K:ILE12 4.8 26.1 1.0 O K:ILE11 4.8 18.9 1.0 O K:ILE12 4.8 14.8 1.0 HG13 K:ILE12 4.9 24.0 1.0

R.K.Spencer, H.Li, J.S.Nowick. X-Ray Crystallographic Structures of Trimers and Higher-Order Oligomeric Assemblies of A Peptide Derived From A Beta (17-36). J.Am.Chem.Soc. V. 136 5595 2014.
ISSN: ISSN 0002-7863
PubMed: 24669800
DOI: 10.1021/JA5017409