Iodine in PDB 3omj: Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding

The structure of Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding, PDB code: 3omj was solved by D.M.Chenoweth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.44 / 0.95
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	39.831, 39.831, 84.567, 90.00, 90.00, 90.00
R / Rfree (%)	11.2 / 12.4

The structure of Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Iodine atom in the Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding (pdb code 3omj). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding, PDB code: 3omj:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding within 5.0Å range: probe atom residue distance (Å) B Occ A:I2 b:7.1 occ:1.00 I A:C382 0.0 7.1 1.0 C5 A:C382 2.1 6.7 1.0 O A:HOH241 2.2 21.6 1.0 C6 A:C382 3.0 6.8 1.0 C4 A:C382 3.1 5.9 1.0 N4 A:C382 3.4 6.0 1.0 O A:HOH246 3.9 9.5 1.0 C6 A:DC1 4.0 6.1 1.0 O2P A:C382 4.2 8.1 1.0 O A:HOH247 4.2 9.6 1.0 C5 A:DC1 4.2 5.8 1.0 N1 A:C382 4.3 6.7 1.0 N6 A:DA3 4.4 5.9 1.0 N3 A:C382 4.4 5.6 1.0 O A:HOH248 4.5 14.9 1.0 N1 A:DC1 4.5 5.9 1.0 C3' A:DC1 4.5 8.1 1.0 O A:HOH124 4.5 9.4 1.0 O5' A:DC1 4.6 10.5 1.0 C4 A:DC1 4.8 4.9 1.0 C2' A:DC1 4.8 7.1 1.0 C2 A:C382 4.8 6.4 1.0 CA A:CA302 4.9 7.4 1.0 O A:HOH253 4.9 7.9 1.0 C2 A:DC1 4.9 5.8 1.0

Iodine binding site 2 out of 2 in the Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding within 5.0Å range: probe atom residue distance (Å) B Occ B:I2 b:8.0 occ:1.00 I B:C382 0.0 8.0 1.0 C5 B:C382 2.1 7.5 1.0 C6 B:C382 3.0 7.5 1.0 C4 B:C382 3.1 6.8 1.0 N4 B:C382 3.3 6.9 1.0 O B:HOH79 3.8 24.9 1.0 O2P B:C382 3.9 9.3 1.0 O B:HOH43 3.9 11.1 1.0 O B:HOH142 3.9 34.9 1.0 O A:HOH18 4.0 7.4 1.0 C6 B:DC1 4.1 8.1 1.0 N6 B:DA3 4.1 6.9 1.0 C5 B:DC1 4.2 6.8 1.0 N1 B:C382 4.3 7.0 1.0 N1 B:DC1 4.3 7.7 1.0 N3 B:C382 4.3 6.4 1.0 C3' B:DC1 4.4 8.4 1.0 O5' B:DC1 4.6 10.8 1.0 C2' B:DC1 4.7 9.2 1.0 C2 B:DC1 4.7 7.3 1.0 C4 B:DC1 4.8 6.5 1.0 C2 B:C382 4.8 6.9 1.0 C6 B:DA3 4.9 5.9 1.0 O5' B:C382 4.9 8.5 1.0 P B:C382 4.9 8.4 1.0 N3 B:DC1 4.9 7.1 1.0

D.M.Chenoweth, P.B.Dervan. Structural Basis For Cyclic Py-Im Polyamide Allosteric Inhibition of Nuclear Receptor Binding. J.Am.Chem.Soc. V. 132 14521 2010.
ISSN: ISSN 0002-7863
PubMed: 20812704
DOI: 10.1021/JA105068B