Iodine in PDB 7tml: Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide

The structure of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide, PDB code: 7tml was solved by A.I.Nguyen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.78 / 0.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	13.76, 13.394, 27.732, 90, 97.65, 90
R / Rfree (%)	18.2 / 22

The binding sites of Iodine atom in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide (pdb code 7tml). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide, PDB code: 7tml:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:I103 b:8.2 occ:0.13 I6 A:PIH103 0.0 8.2 0.1 C2 A:PIH103 0.4 4.9 0.5 C3 A:PIH103 1.0 4.3 0.5 H2 A:PIH103 1.4 5.9 0.5 C1 A:PIH103 1.6 5.6 0.5 H3 A:PIH103 1.8 5.2 0.5 C4 A:PIH103 2.0 4.5 0.5 C6 A:PIH103 2.1 7.4 0.1 C6 A:PIH103 2.4 5.7 0.5 H1 A:PIH103 2.5 6.8 0.5 C5 A:PIH103 2.5 4.7 0.5 H4 A:PIH103 3.0 5.4 0.5 C5 A:PIH103 3.0 7.3 0.1 C1 A:PIH103 3.1 6.9 0.1 H5 A:PIH103 3.1 8.8 0.1 H1 A:PIH103 3.1 8.3 0.1 HB21 A:AIB3 3.4 4.2 1.0 H5 A:PIH103 3.6 5.7 0.5 HB22 A:AIB7 3.7 4.7 1.0 HB11 A:AIB3 4.0 4.9 1.0 C4 A:PIH103 4.4 7.1 0.1 C2 A:PIH103 4.4 6.6 0.1 I6 A:PIH103 4.4 7.3 0.5 HB13 A:AIB7 4.4 4.9 1.0 CB2 A:AIB3 4.5 3.5 1.0 HB21 A:AIB7 4.6 4.7 1.0 CB2 A:AIB7 4.6 3.9 1.0 HB22 A:AIB3 4.8 4.2 1.0 C3 A:PIH103 4.9 6.8 0.1 O A:AIB3 5.0 3.5 1.0 CB1 A:AIB3 5.0 4.1 1.0

Iodine binding site 2 out of 2 in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:I103 b:7.3 occ:0.54 I6 A:PIH103 0.0 7.3 0.5 C2 A:PIH103 0.4 6.6 0.1 H2 A:PIH103 1.2 8.0 0.1 C3 A:PIH103 1.3 6.8 0.1 C1 A:PIH103 1.5 6.9 0.1 H3 A:PIH103 2.1 8.1 0.1 C6 A:PIH103 2.1 5.7 0.5 H1 A:PIH103 2.3 8.3 0.1 C4 A:PIH103 2.3 7.1 0.1 C6 A:PIH103 2.4 7.4 0.1 C5 A:PIH103 2.7 7.3 0.1 C1 A:PIH103 3.0 5.6 0.5 C5 A:PIH103 3.0 4.7 0.5 H5 A:PIH103 3.1 5.7 0.5 H1 A:PIH103 3.1 6.8 0.5 H4 A:PIH103 3.3 8.5 0.1 HB21 A:AIB7 3.5 4.7 1.0 H5 A:PIH103 3.8 8.8 0.1 O A:HOH201 4.1 5.9 1.0 CB2 A:AIB7 4.3 3.9 1.0 C4 A:PIH103 4.3 4.5 0.5 C2 A:PIH103 4.3 4.9 0.5 HB22 A:AIB7 4.3 4.7 1.0 I6 A:PIH103 4.4 8.2 0.1 HB23 A:AIB7 4.6 4.7 1.0 C3 A:PIH103 4.9 4.3 0.5

S.L.Heinz-Kunert, A.Pandya, V.T.Dang, P.N.Tran, S.Ghosh, D.Mcelheny, B.D.Santarsiero, Z.Ren, A.I.Nguyen. Assembly of Pi-Stacking Helical Peptides Into A Porous and Multivariable Proteomimetic Framework. J.Am.Chem.Soc. V. 144 7001 2022.
ISSN: ESSN 1520-5126
PubMed: 35390261
DOI: 10.1021/JACS.2C02146