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Iodine in PDB 2iqg: Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace)

Enzymatic activity of Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace)

All present enzymatic activity of Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace):
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace), PDB code: 2iqg was solved by T.E.Benson, D.D.Woods, D.B.Prince, A.G.Tomasselli, T.L.Emmons, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 73.090, 105.080, 50.500, 90.00, 94.81, 90.00
R / Rfree (%) 20.6 / 23.1

Other elements in 2iqg:

The structure of Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace) (pdb code 2iqg). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace), PDB code: 2iqg:

Iodine binding site 1 out of 1 in 2iqg

Go back to Iodine Binding Sites List in 2iqg
Iodine binding site 1 out of 1 in the Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace)


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 Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitor of Human Beta-Secretase (Bace) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I801

b:24.6
occ:1.00
 I A:F2I801 0.0 24.6 1.0
C24 A:F2I801 2.1 24.5 1.0
C23 A:F2I801 3.1 24.6 1.0
C25 A:F2I801 3.1 23.2 1.0
O A:HOH929 3.3 17.6 1.0
O A:HOH1002 3.9 29.1 1.0
CB A:SER35 4.0 14.4 1.0
O A:ILE126 4.2 20.9 1.0
CG1 A:VAL69 4.2 21.6 1.0
CD1 A:TYR71 4.3 19.7 1.0
CA A:SER35 4.4 14.0 1.0
CE1 A:TYR71 4.4 18.1 1.0
C22 A:F2I801 4.4 24.4 1.0
O A:HOH1107 4.4 39.8 1.0
C20 A:F2I801 4.4 22.5 1.0
O A:GLY34 4.6 14.5 1.0
CD1 A:ILE126 4.7 19.4 1.0
C21 A:F2I801 5.0 23.2 1.0
O A:PRO70 5.0 22.5 1.0
CB A:ILE126 5.0 19.7 1.0

Reference:

M.C.Maillard, R.K.Hom, T.E.Benson, J.B.Moon, S.Mamo, M.Bienkowski, A.G.Tomasselli, D.D.Woods, D.B.Prince, D.J.Paddock, T.L.Emmons, J.A.Tucker, M.S.Dappen, L.Brogley, E.D.Thorsett, N.Jewett, S.Sinha, V.John. Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human Beta-Secretase. J.Med.Chem. V. 50 776 2007.
ISSN: ISSN 0022-2623
PubMed: 17300163
DOI: 10.1021/JM061242Y
Page generated: Sun Dec 13 19:24:23 2020

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