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

Protein crystallography data

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

Iodine Binding Sites:

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 7tml

Go back to Iodine Binding Sites List in 7tml
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 7tml

Go back to Iodine Binding Sites List in 7tml
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

Reference:

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
Page generated: Mon Aug 12 02:14:24 2024

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