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

Enzymatic activity of 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;

Protein crystallography data

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

Iodine Binding Sites:

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 2qhx

Go back to Iodine Binding Sites List in 2qhx
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 2qhx

Go back to Iodine Binding Sites List in 2qhx
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

Reference:

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
Page generated: Sun Jan 24 17:24:23 2021

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