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Iodine in PDB 4d85: Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151

Enzymatic activity of Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151

All present enzymatic activity of Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151, PDB code: 4d85 was solved by J.M.Rondeau, E.Bourgier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.05 / 2.65
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.656, 102.656, 170.902, 90.00, 90.00, 120.00
R / Rfree (%) n/a / n/a

Other elements in 4d85:

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151 also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151 (pdb code 4d85). 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 Human Beta Secretase in Complex with Nvp-BVI151, PDB code: 4d85:

Iodine binding site 1 out of 1 in 4d85

Go back to Iodine Binding Sites List in 4d85
Iodine binding site 1 out of 1 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BVI151


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 Beta Secretase in Complex with Nvp-BVI151 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:89.7
occ:1.00
O A:THR105 3.7 51.9 1.0
CA A:GLU106 3.8 53.7 1.0
C A:THR105 3.9 50.6 1.0
OG A:SER107 4.0 46.3 1.0
N A:GLU106 4.0 51.9 1.0
CD2 A:HIS47 4.1 29.6 1.0
N A:SER107 4.1 50.8 1.0
C A:GLU106 4.2 52.4 1.0
CB A:HIS47 4.2 28.8 1.0
O A:ILE104 4.2 42.6 1.0
CG2 A:ILE104 4.3 41.1 1.0
CE1 A:PHE111 4.4 30.8 1.0
CG A:HIS47 4.5 29.8 1.0
CB A:SER107 4.5 49.8 1.0
CA A:THR105 4.6 47.9 1.0
C A:ILE104 4.7 43.1 1.0
N A:THR105 4.9 45.3 1.0
CA A:SER107 5.0 50.2 1.0
O A:GLU106 5.0 52.8 1.0

Reference:

H.Rueeger, R.Lueoend, O.Rogel, J.M.Rondeau, H.Mobitz, R.Machauer, L.Jacobson, M.Staufenbiel, S.Desrayaud, U.Neumann. Discovery of Cyclic Sulfone Hydroxyethylamines As Potent and Selective Beta-Site App-Cleaving Enzyme 1 (BACE1) Inhibitors: Structure Based Design and in Vivo Reduction of Amyloid Beta-Peptides J.Med.Chem. V. 55 3364 2012.
ISSN: ISSN 0022-2623
PubMed: 22380629
DOI: 10.1021/JM300069Y
Page generated: Sun Dec 13 19:32:13 2020

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