Iodine in PDB 2qx9: Crystal Structure of Quinone Reductase II

All present enzymatic activity of Crystal Structure of Quinone Reductase II:
1.10.99.2;

The structure of Crystal Structure of Quinone Reductase II, PDB code: 2qx9 was solved by B.Calamini, B.D.Santarsiero, J.A.Boutin, A.D.Mesecar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.025, 81.528, 106.178, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 28.6

The structure of Crystal Structure of Quinone Reductase II also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iodine atom in the Crystal Structure of Quinone Reductase II (pdb code 2qx9). 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 Quinone Reductase II, PDB code: 2qx9:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Quinone Reductase II


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 Quinone Reductase II within 5.0Å range: probe atom residue distance (Å) B Occ A:I233 b:90.3 occ:1.00 I1 A:ML2233 0.0 90.3 1.0 C2 A:ML2233 2.1 79.3 1.0 O17 A:ML2233 2.9 65.4 1.0 N3 A:ML2233 3.0 78.0 1.0 C12 A:ML2233 3.1 77.9 1.0 C14 A:ML2233 3.2 75.2 1.0 CZ B:PHE126 3.7 54.0 1.0 C13 A:ML2233 3.7 76.5 1.0 C9 A:FAD232 3.7 37.1 1.0 C16 A:ML2233 3.7 71.0 1.0 C8 A:FAD232 3.8 40.3 1.0 C9A A:FAD232 4.0 38.5 1.0 N15 A:ML2233 4.0 72.8 1.0 C7 A:FAD232 4.1 41.3 1.0 CE2 B:PHE126 4.2 51.5 1.0 C4 A:ML2233 4.2 76.0 1.0 C11 A:ML2233 4.3 76.1 1.0 C5X A:FAD232 4.3 38.7 1.0 C6 A:FAD232 4.3 41.7 1.0 C8M A:FAD232 4.4 41.4 1.0 N10 A:FAD232 4.7 39.0 1.0 CE1 B:PHE126 4.8 51.8 1.0 CB B:GLN122 4.8 58.5 1.0 CA B:GLY68 4.8 57.3 1.0 NE2 B:GLN122 4.9 67.7 1.0 C7M A:FAD232 5.0 40.3 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Quinone Reductase II


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 Quinone Reductase II within 5.0Å range: probe atom residue distance (Å) B Occ A:I234 b:90.3 occ:1.00 I1 A:ML2234 0.0 90.3 1.0 C2 A:ML2234 2.1 75.3 1.0 N3 A:ML2234 3.1 71.6 1.0 C12 A:ML2234 3.1 72.5 1.0 O B:HOH304 3.3 61.3 1.0 NE2 A:GLN122 3.5 55.2 1.0 C13 A:ML2234 3.6 72.1 1.0 C9 B:FAD232 3.8 36.3 1.0 O A:HOH248 4.1 50.0 1.0 C4 A:ML2234 4.2 69.4 1.0 C11 A:ML2234 4.3 69.4 1.0 CA A:GLY68 4.3 46.5 1.0 C9A B:FAD232 4.3 35.8 1.0 CZ A:PHE126 4.4 38.3 1.0 C8 B:FAD232 4.4 35.6 1.0 C14 A:ML2234 4.4 73.3 1.0 O A:HOH282 4.6 64.4 1.0 C1' B:FAD232 4.6 37.2 1.0 N10 B:FAD232 4.7 37.5 1.0 O B:HOH324 4.7 67.2 1.0 C A:GLY68 4.7 46.5 1.0 O A:GLY68 4.8 46.1 1.0 CD A:GLN122 4.8 53.8 1.0 C8M B:FAD232 4.8 36.6 1.0 CE2 A:PHE126 4.9 41.2 1.0 CB A:GLN122 4.9 44.5 1.0

B.Calamini, B.D.Santarsiero, J.A.Boutin, A.D.Mesecar. Kinetic, Thermodynamic and X-Ray Structural Insights Into the Interaction of Melatonin and Analogues with Quinone Reductase 2. Biochem.J. V. 413 81 2008.
ISSN: ISSN 0264-6021
PubMed: 18254726
DOI: 10.1042/BJ20071373