Iodine in PDB 2pkl: Androgen Receptor Lbd with Small Molecule

The structure of Androgen Receptor Lbd with Small Molecule, PDB code: 2pkl was solved by E.Estebanez-Perpina, A.A.Arnold, J.D.Baxter, K.R.Guy, P.Webb, R.J.Fletterick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.070, 66.430, 72.760, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 26

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

Iodine binding site 1 out of 3 in the Androgen Receptor 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 Androgen Receptor Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I932 b:80.4 occ:0.50 I1 A:4HY932 0.0 80.4 0.5 C5 A:4HY932 2.1 75.8 0.5 C7 A:4HY932 3.0 74.6 0.5 C3 A:4HY932 3.0 75.6 0.5 O2 A:4HY932 3.3 75.6 0.5 C2 A:4HY932 3.5 76.1 0.5 C4 A:4HY932 3.9 76.6 0.5 C12 A:4HY932 4.1 76.4 0.5 C9 A:4HY932 4.4 73.2 0.5 C1 A:4HY932 4.4 74.9 0.5 ND2 A:ASN833 4.6 61.5 1.0 C6 A:4HY932 4.8 77.0 0.5 C11 A:4HY932 4.9 73.8 0.5 C10 A:4HY932 5.0 76.3 0.5

Iodine binding site 2 out of 3 in the Androgen Receptor 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 Androgen Receptor Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I932 b:80.4 occ:0.50 I2 A:4HY932 0.0 80.4 0.5 C6 A:4HY932 2.1 77.0 0.5 C4 A:4HY932 3.0 76.6 0.5 C8 A:4HY932 3.1 76.7 0.5 O1 A:4HY932 3.3 75.7 0.5 N A:GLY724 3.7 50.2 1.0 CA A:GLY724 3.7 48.9 1.0 C2 A:4HY932 4.3 76.1 0.5 C10 A:4HY932 4.4 76.3 0.5 C A:PRO723 4.7 49.0 1.0 ND2 A:ASN727 4.9 69.0 1.0 C12 A:4HY932 4.9 76.4 0.5 OD1 A:ASN727 4.9 68.4 1.0

Iodine binding site 3 out of 3 in the Androgen Receptor 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 Androgen Receptor Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I932 b:68.0 occ:0.50 I3 A:4HY932 0.0 68.0 0.5 C9 A:4HY932 2.1 73.2 0.5 C7 A:4HY932 3.0 74.6 0.5 C11 A:4HY932 3.1 73.8 0.5 O2 A:4HY932 3.1 75.6 0.5 CE1 A:TYR834 3.5 45.3 1.0 CD1 A:TYR834 3.9 44.5 1.0 CZ A:TYR834 4.0 44.5 1.0 C2 A:4HY932 4.0 76.1 0.5 CB A:ASN833 4.0 52.7 1.0 CE1 A:PHE673 4.1 51.4 1.0 CB A:PRO723 4.2 46.6 1.0 OH A:TYR834 4.3 42.4 1.0 C5 A:4HY932 4.4 75.8 0.5 C4 A:4HY932 4.4 76.6 0.5 C1 A:4HY932 4.4 74.9 0.5 CD1 A:PHE673 4.5 51.8 1.0 O A:PRO723 4.5 51.1 1.0 CG A:TYR834 4.7 46.0 1.0 CG A:GLU837 4.7 60.3 1.0 N A:TYR834 4.7 49.0 1.0 CD1 A:LEU830 4.8 41.9 1.0 ND2 A:ASN833 4.8 61.5 1.0 CE2 A:TYR834 4.8 44.1 1.0 OE2 A:GLU837 4.8 58.8 1.0 C A:ASN833 4.8 50.1 1.0 C A:PRO723 4.9 49.0 1.0 CG A:ASN833 4.9 56.9 1.0 C3 A:4HY932 4.9 75.6 0.5

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