Iodine in PDB 2piw: Androgen Receptor with Small Molecule

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

Resolution Low / High (Å)	25.00 / 2.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.660, 66.500, 72.090, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 28

The binding sites of Iodine atom in the Androgen Receptor with Small Molecule (pdb code 2piw). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Androgen Receptor with Small Molecule, PDB code: 2piw:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Androgen Receptor 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 with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I932 b:67.8 occ:1.00 I1 A:T3932 0.0 67.8 1.0 C5 A:T3932 2.1 68.9 1.0 C3 A:T3932 3.0 63.7 1.0 C7 A:T3932 3.1 67.4 1.0 O2 A:T3932 3.3 64.9 1.0 C2 A:T3932 3.4 65.4 1.0 C12 A:T3932 3.6 63.7 1.0 SD A:MET894 3.7 80.0 1.0 CE A:MET894 3.8 76.1 1.0 C4 A:T3932 4.0 68.7 1.0 C10 A:T3932 4.3 65.1 1.0 C1 A:T3932 4.4 60.0 1.0 C9 A:T3932 4.4 66.9 1.0 C6 A:T3932 4.6 61.5 1.0 C8 A:T3932 4.8 60.2 1.0 C11 A:T3932 5.0 62.2 1.0

Iodine binding site 2 out of 6 in the Androgen Receptor 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 with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I932 b:65.3 occ:1.00 I2 A:T3932 0.0 65.3 1.0 C6 A:T3932 2.1 61.5 1.0 C4 A:T3932 3.0 68.7 1.0 C8 A:T3932 3.1 60.2 1.0 O1 A:T3932 3.2 60.7 1.0 CG2 A:ILE737 3.5 43.3 1.0 CG2 A:VAL716 3.7 45.9 1.0 CG A:GLN738 4.2 48.8 1.0 C2 A:T3932 4.3 65.4 1.0 CB A:ILE737 4.3 43.0 1.0 C10 A:T3932 4.4 65.1 1.0 CG A:MET734 4.4 68.8 1.0 CD2 A:LEU712 4.5 57.7 1.0 NE2 A:GLN738 4.6 50.8 1.0 O A:MET734 4.8 56.9 1.0 CD A:GLN738 4.8 51.1 1.0 CD1 A:ILE737 4.9 44.9 1.0 C12 A:T3932 4.9 63.7 1.0 SD A:MET734 4.9 77.5 1.0 CB A:VAL716 5.0 45.9 1.0 CG1 A:VAL716 5.0 43.0 1.0

Iodine binding site 3 out of 6 in the Androgen Receptor 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 with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I932 b:69.2 occ:1.00 I3 A:T3932 0.0 69.2 1.0 C9 A:T3932 2.1 66.9 1.0 C7 A:T3932 3.1 67.4 1.0 C11 A:T3932 3.1 62.2 1.0 O2 A:T3932 3.2 64.9 1.0 C2 A:T3932 4.1 65.4 1.0 O A:HOH959 4.2 55.4 1.0 C4 A:T3932 4.3 68.7 1.0 C1 A:T3932 4.4 60.0 1.0 C5 A:T3932 4.4 68.9 1.0 SD A:MET734 4.7 77.5 1.0 C3 A:T3932 4.9 63.7 1.0

Iodine binding site 4 out of 6 in the Androgen Receptor with Small Molecule


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Androgen Receptor with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I933 b:67.8 occ:1.00 I1 A:T3933 0.0 67.8 1.0 C5 A:T3933 2.1 68.9 1.0 C3 A:T3933 3.0 63.7 1.0 C7 A:T3933 3.1 67.4 1.0 O2 A:T3933 3.3 64.9 1.0 C2 A:T3933 3.4 65.4 1.0 C12 A:T3933 3.6 63.7 1.0 C4 A:T3933 4.0 68.7 1.0 C10 A:T3933 4.3 65.1 1.0 C1 A:T3933 4.4 60.0 1.0 C9 A:T3933 4.4 66.9 1.0 ND2 A:ASN833 4.5 56.3 1.0 C6 A:T3933 4.6 61.5 1.0 C8 A:T3933 4.8 60.2 1.0 C11 A:T3933 5.0 62.2 1.0

Iodine binding site 5 out of 6 in the Androgen Receptor with Small Molecule


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Androgen Receptor with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I933 b:65.3 occ:1.00 I2 A:T3933 0.0 65.3 1.0 C6 A:T3933 2.1 61.5 1.0 C4 A:T3933 3.0 68.7 1.0 C8 A:T3933 3.1 60.2 1.0 O1 A:T3933 3.2 60.7 1.0 CA A:GLY724 3.5 51.8 1.0 N A:GLY724 3.9 51.2 1.0 OD1 A:ASN727 4.0 68.7 1.0 CG A:ASN727 4.2 68.4 1.0 C2 A:T3933 4.3 65.4 1.0 C10 A:T3933 4.4 65.1 1.0 ND2 A:ASN727 4.4 69.1 1.0 C A:GLY724 4.7 52.4 1.0 CB A:ASN727 4.9 65.7 1.0 C12 A:T3933 4.9 63.7 1.0 C A:PRO723 5.0 50.2 1.0 O A:GLY724 5.0 52.8 1.0

Iodine binding site 6 out of 6 in the Androgen Receptor with Small Molecule


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Androgen Receptor with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:I933 b:69.2 occ:1.00 I3 A:T3933 0.0 69.2 1.0 C9 A:T3933 2.1 66.9 1.0 C7 A:T3933 3.1 67.4 1.0 C11 A:T3933 3.1 62.2 1.0 O2 A:T3933 3.2 64.9 1.0 CE1 A:TYR834 3.4 52.8 1.0 CD1 A:TYR834 3.7 52.5 1.0 O A:PRO723 3.7 49.4 1.0 CB A:ASN833 4.0 55.0 1.0 CZ A:TYR834 4.1 53.2 1.0 C2 A:T3933 4.1 65.4 1.0 CD1 A:LEU830 4.2 50.7 1.0 C4 A:T3933 4.3 68.7 1.0 C1 A:T3933 4.4 60.0 1.0 C5 A:T3933 4.4 68.9 1.0 CB A:PRO723 4.4 48.0 1.0 OH A:TYR834 4.5 53.8 1.0 C A:PRO723 4.5 50.2 1.0 CG A:TYR834 4.6 53.9 1.0 CE1 A:PHE673 4.6 56.2 1.0 C A:ASN833 4.6 55.4 1.0 O A:LEU830 4.7 49.4 1.0 O A:ASN833 4.7 56.4 1.0 CG A:ASN833 4.8 55.4 1.0 ND2 A:ASN833 4.8 56.3 1.0 N A:TYR834 4.9 55.4 1.0 CE2 A:TYR834 4.9 53.7 1.0 C3 A:T3933 4.9 63.7 1.0 CA A:ASN833 5.0 55.5 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