Iodine in PDB 4q8d: Crystal Structure of A Macrocyclic Beta-Sheet Peptide Containing Two Beta-Strands From Amyloid Beta Residues 15-23

The structure of Crystal Structure of A Macrocyclic Beta-Sheet Peptide Containing Two Beta-Strands From Amyloid Beta Residues 15-23, PDB code: 4q8d was solved by J.D.Pham, R.K.Spencer, K.H.Chen, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.56 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	32.174, 62.852, 20.094, 90.00, 89.98, 90.00
R / Rfree (%)	17.9 / 22

The binding sites of Iodine atom in the Crystal Structure of A Macrocyclic Beta-Sheet Peptide Containing Two Beta-Strands From Amyloid Beta Residues 15-23 (pdb code 4q8d). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of A Macrocyclic Beta-Sheet Peptide Containing Two Beta-Strands From Amyloid Beta Residues 15-23, PDB code: 4q8d:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of A Macrocyclic Beta-Sheet Peptide Containing Two Beta-Strands From Amyloid Beta Residues 15-23


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of A Macrocyclic Beta-Sheet Peptide Containing Two Beta-Strands From Amyloid Beta Residues 15-23 within 5.0Å range: probe atom residue distance (Å) B Occ A:I7 b:29.6 occ:1.00 I A:PHI7 0.0 29.6 1.0 CZ A:PHI7 2.1 19.4 1.0 CE1 A:PHI7 3.0 21.3 1.0 HE1 A:PHI7 3.0 25.5 1.0 CE2 A:PHI7 3.1 17.2 1.0 HE2 A:PHI7 3.2 20.6 1.0 HG12 A:VAL5 3.4 10.2 1.0 HG13 A:VAL5 3.8 10.2 1.0 CG1 A:VAL5 4.0 8.5 1.0 HG11 A:VAL5 4.1 10.2 1.0 CD1 A:PHI7 4.3 19.0 1.0 CD2 A:PHI7 4.4 16.7 1.0 CG A:PHI7 4.9 17.3 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of A Macrocyclic Beta-Sheet Peptide Containing Two Beta-Strands From Amyloid Beta Residues 15-23


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of A Macrocyclic Beta-Sheet Peptide Containing Two Beta-Strands From Amyloid Beta Residues 15-23 within 5.0Å range: probe atom residue distance (Å) B Occ B:I7 b:28.6 occ:1.00 I B:PHI7 0.0 28.6 1.0 CZ B:PHI7 2.1 18.4 1.0 CE1 B:PHI7 3.0 16.0 1.0 HE1 B:PHI7 3.1 19.2 1.0 CE2 B:PHI7 3.1 17.7 1.0 HE2 B:PHI7 3.2 21.2 1.0 HG12 B:VAL5 3.4 8.8 1.0 HG13 B:VAL5 4.0 8.8 1.0 CG1 B:VAL5 4.2 7.3 1.0 CD1 B:PHI7 4.3 15.4 1.0 CD2 B:PHI7 4.4 15.9 1.0 HG23 B:VAL5 4.5 8.8 1.0 HG11 B:VAL5 4.6 8.8 1.0 HE1 A:PHI7 4.6 25.5 1.0 CG B:PHI7 4.9 13.1 1.0

J.D.Pham, R.K.Spencer, K.H.Chen, J.S.Nowick. A Fibril-Like Assembly of Oligomers of A Peptide Derived From Beta-Amyloid. J.Am.Chem.Soc. V. 136 12682 2014.
ISSN: ISSN 0002-7863
PubMed: 25068693
DOI: 10.1021/JA505713Y