Iodine in PDB 4o8z: Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone

The structure of Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone, PDB code: 4o8z was solved by B.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.73 / 2.00
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	116.317, 116.317, 45.655, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 20.4

The structure of Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Iodine atom in the Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone (pdb code 4o8z). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone, PDB code: 4o8z:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:0.1 occ:0.50 IBD A:BBI402 0.0 0.1 0.5 CBC A:BBI402 2.1 0.4 0.5 CBE A:BBI402 2.9 0.8 0.5 CAT A:BBI402 3.0 0.0 0.5 OAU A:BBI402 3.2 0.8 0.5 CAP A:BBI402 4.3 0.7 0.5 CAC A:BBI402 4.3 99.0 1.0 CAR A:BBI402 4.3 0.1 0.5 CAB A:BBI402 4.3 90.0 1.0 CAV A:BBI402 4.5 94.9 0.5 CAQ A:BBI402 4.8 0.4 0.5 CAD A:BBI402 4.9 0.7 1.0 CAA A:BBI402 4.9 83.2 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Human SIRT3 in Complex with Compound (2- Butylbenzofuran-3-Yl)(4-(2-(Diethylamino)Ethoxy)-3,5-Diiodophenyl) Methanone within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:0.4 occ:0.50 IAS A:BBI402 0.0 0.4 0.5 CAR A:BBI402 2.0 0.1 0.5 CAV A:BBI402 2.6 94.9 0.5 CAT A:BBI402 3.0 0.0 0.5 CAQ A:BBI402 3.0 0.4 0.5 OAU A:BBI402 3.2 0.8 0.5 CAW A:BBI402 3.3 88.4 0.5 CG1 A:VAL324 4.1 48.2 1.0 CBC A:BBI402 4.3 0.4 0.5 CAP A:BBI402 4.3 0.7 0.5 NAX A:BBI402 4.4 85.0 0.5 CBA A:BBI402 4.5 83.3 0.5 CBE A:BBI402 4.8 0.8 0.5 CB A:VAL324 4.8 42.6 1.0 CG2 A:VAL324 4.9 47.5 1.0

B.Liu, B.Liu. N/A N/A.