Iodine in PDB 2qpy: Ar Lbd with Small Molecule

The structure of Ar Lbd with Small Molecule, PDB code: 2qpy was solved by E.Estebanez-Perpina, R.Fletterick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.790, 66.680, 72.080, 90.00, 90.00, 90.00
R / Rfree (%)	26.9 / 26.9

The binding sites of Iodine atom in the Ar Lbd with Small Molecule (pdb code 2qpy). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Ar Lbd with Small Molecule, PDB code: 2qpy:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Ar Lbd with Small Molecule


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Ar Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I1 b:81.4 occ:1.00 I1 A:4HY1 0.0 81.4 1.0 C5 A:4HY1 2.1 76.9 1.0 C3 A:4HY1 3.0 76.2 1.0 C7 A:4HY1 3.1 75.9 1.0 O2 A:4HY1 3.3 75.0 1.0 C2 A:4HY1 3.5 73.4 1.0 C12 A:4HY1 3.9 72.0 1.0 C4 A:4HY1 4.1 73.0 1.0 C9 A:4HY1 4.4 76.3 1.0 C1 A:4HY1 4.4 75.0 1.0 OD1 A:ASN833 4.7 55.3 1.0 ND2 A:ASN833 4.7 53.1 1.0 C10 A:4HY1 4.7 72.8 1.0 C6 A:4HY1 4.9 73.4 1.0 CG A:ASN833 4.9 53.8 1.0 C11 A:4HY1 5.0 76.0 1.0

Iodine binding site 2 out of 3 in the Ar Lbd with Small Molecule


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Ar Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I1 b:80.9 occ:1.00 I2 A:4HY1 0.0 80.9 1.0 C6 A:4HY1 2.1 73.4 1.0 C4 A:4HY1 3.0 73.0 1.0 C8 A:4HY1 3.1 73.1 1.0 O1 A:4HY1 3.3 72.5 1.0 N A:GLY724 3.6 42.5 1.0 CA A:GLY724 3.8 43.0 1.0 C2 A:4HY1 4.3 73.4 1.0 C A:PRO723 4.4 40.7 1.0 C10 A:4HY1 4.4 72.8 1.0 OD1 A:ASN727 4.6 58.1 1.0 CA A:PRO723 4.9 40.6 1.0 C12 A:4HY1 4.9 72.0 1.0

Iodine binding site 3 out of 3 in the Ar Lbd with Small Molecule


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Ar Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I1 b:80.8 occ:1.00 I3 A:4HY1 0.0 80.8 1.0 C9 A:4HY1 2.1 76.3 1.0 C7 A:4HY1 3.1 75.9 1.0 C11 A:4HY1 3.1 76.0 1.0 O2 A:4HY1 3.2 75.0 1.0 CE1 A:TYR834 3.6 51.8 1.0 O A:PRO723 3.9 40.2 1.0 CZ A:TYR834 4.0 53.0 1.0 CB A:ASN833 4.0 50.2 1.0 CE1 A:PHE673 4.0 63.6 1.0 CD1 A:TYR834 4.0 49.8 1.0 C2 A:4HY1 4.1 73.4 1.0 CD1 A:LEU830 4.3 43.5 1.0 OH A:TYR834 4.3 53.9 1.0 CG A:PRO723 4.3 41.4 1.0 C4 A:4HY1 4.3 73.0 1.0 C5 A:4HY1 4.4 76.9 1.0 C1 A:4HY1 4.4 75.0 1.0 CD1 A:PHE673 4.4 63.1 1.0 CB A:PRO723 4.5 41.2 1.0 CE2 A:TYR834 4.6 52.5 1.0 CG A:TYR834 4.7 49.8 1.0 C A:PRO723 4.7 40.7 1.0 CG A:ASN833 4.8 53.8 1.0 C A:ASN833 4.9 46.0 1.0 N A:TYR834 4.9 46.0 1.0 CZ A:PHE673 4.9 63.7 1.0 C3 A:4HY1 5.0 76.2 1.0 CD2 A:TYR834 5.0 51.8 1.0

E.Estebanez-Perpina, L.A.Arnold, A.A.Arnold, P.Nguyen, E.D.Rodrigues, E.Mar, R.Bateman, P.Pallai, K.M.Shokat, J.D.Baxter, R.K.Guy, P.Webb, R.J.Fletterick. A Surface on the Androgen Receptor That Allosterically Regulates Coactivator Binding. Proc.Natl.Acad.Sci.Usa V. 104 16074 2007.
ISSN: ISSN 0027-8424
PubMed: 17911242
DOI: 10.1073/PNAS.0708036104