Iodine in PDB 2qhx: Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand

All present enzymatic activity of Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand:
1.5.1.33;

The structure of Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand, PDB code: 2qhx was solved by F.Gibellini, K.Mcluskey, L.Tulloch, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.60 / 2.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	95.499, 104.231, 136.865, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 22.8

The binding sites of Iodine atom in the Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand (pdb code 2qhx). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand, PDB code: 2qhx:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:I1289 b:30.4 occ:0.50 O B:HOH1443 2.9 25.3 1.0 ND2 A:ASN68 3.3 21.3 1.0 ND2 B:ASN68 3.6 21.4 1.0 I B:IOD1288 3.7 44.3 0.5 CB A:PHE144 3.8 18.2 1.0 O A:THR140 3.9 23.2 1.0 CA A:ALA141 4.0 19.7 1.0 CB A:ASN68 4.0 22.0 1.0 CG2 A:THR140 4.1 22.1 1.0 CG A:ASN68 4.2 22.2 1.0 C A:THR140 4.3 22.3 1.0 N A:ALA141 4.4 20.8 1.0 O A:HOH1420 4.5 29.8 1.0 CG A:PHE144 4.5 20.7 1.0 CB A:ALA141 4.7 19.5 1.0 CD1 B:ILE149 4.8 15.4 1.0 CG1 A:ILE149 4.9 14.5 1.0 O A:HOH1457 4.9 27.3 1.0 CG B:ASN68 4.9 22.2 1.0 CD2 A:PHE144 4.9 25.2 1.0 C A:ALA141 5.0 19.3 1.0 O A:ALA141 5.0 19.6 1.0 CA A:PHE144 5.0 17.4 1.0

Iodine binding site 2 out of 2 in the Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of Pteridine Reductase From Leishmania Major Complexed with A Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:I1288 b:44.3 occ:0.50 O A:HOH1488 2.9 22.3 1.0 ND2 B:ASN68 3.3 21.4 1.0 ND2 A:ASN68 3.6 21.3 1.0 I A:IOD1289 3.7 30.4 0.5 CB B:PHE144 3.8 18.3 1.0 CA B:ALA141 3.9 19.6 1.0 O B:THR140 3.9 23.2 1.0 CB B:ASN68 4.0 21.9 1.0 CG B:ASN68 4.1 22.2 1.0 CG2 B:THR140 4.1 22.1 1.0 C B:THR140 4.3 22.4 1.0 N B:ALA141 4.3 20.8 1.0 CB B:ALA141 4.6 19.5 1.0 CG B:PHE144 4.6 20.6 1.0 CD1 A:ILE149 4.8 15.4 1.0 CG1 B:ILE149 4.9 14.6 1.0 CG A:ASN68 4.9 22.2 1.0 C B:ALA141 4.9 19.3 1.0 O B:ALA141 5.0 19.7 1.0 CD2 B:PHE144 5.0 25.2 1.0

A.Cavazzuti, G.Paglietti, W.N.Hunter, F.Gamarro, S.Piras, M.Loriga, S.Allecca, P.Corona, K.Mcluskey, L.Tulloch, F.Gibellini, S.Ferrari, M.P.Costi. Discovery of Potent Pteridine Reductase Inhibitors to Guide Antiparasite Drug Development. Proc.Natl.Acad.Sci.Usa V. 105 1448 2008.
ISSN: ISSN 0027-8424
PubMed: 18245389
DOI: 10.1073/PNAS.0704384105