Iodine in PDB 2ohs: X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B:
3.4.23.46;

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B, PDB code: 2ohs was solved by S.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.65 / 2.45
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.303, 101.303, 170.355, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 25.1

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B (pdb code 2ohs). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B, PDB code: 2ohs:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B within 5.0Å range: probe atom residue distance (Å) B Occ A:I386 b:52.9 occ:0.50 O A:HOH531 2.6 21.4 1.0 OG A:SER105 3.4 24.4 1.0 N A:SER105 3.7 24.2 1.0 CA A:GLU104 3.8 27.2 1.0 N A:GLU104 3.9 27.2 1.0 CB A:HIS45 3.9 19.2 1.0 C A:GLU104 3.9 25.7 1.0 CE2 A:PHE109 3.9 33.9 1.0 CB A:SER105 4.0 24.9 1.0 CG2 A:ILE102 4.0 30.9 1.0 C A:THR103 4.1 25.6 1.0 CD2 A:HIS45 4.1 22.6 1.0 O A:THR103 4.2 30.2 1.0 CG A:HIS45 4.3 19.5 1.0 CA A:SER105 4.4 23.6 1.0 O A:ILE102 4.4 22.8 1.0 CD2 A:PHE109 4.7 26.1 1.0 O A:ALA43 4.7 26.3 1.0 O A:GLU104 4.8 19.6 1.0 C A:ILE102 4.8 24.8 1.0 CA A:THR103 4.9 22.7 1.0 CA A:HIS45 4.9 19.2 1.0 CZ A:PHE109 4.9 32.3 1.0 N A:THR103 5.0 23.4 1.0

Iodine binding site 2 out of 2 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 6B within 5.0Å range: probe atom residue distance (Å) B Occ A:I387 b:64.2 occ:0.40 N A:LYS107 3.2 24.9 1.0 O A:HOH475 3.4 17.0 1.0 NE2 A:HIS45 3.5 22.5 1.0 CA A:ASP106 4.0 33.9 1.0 CA A:LYS107 4.0 22.6 1.0 C A:ASP106 4.1 27.1 1.0 O A:SER105 4.3 24.1 1.0 CE1 A:HIS45 4.4 26.6 1.0 CD2 A:HIS45 4.5 22.6 1.0 OD2 A:ASP106 4.6 57.5 1.0 CE2 A:PHE47 4.6 28.6 1.0 CB A:ASP106 4.6 41.6 1.0 N A:PHE108 4.6 21.1 1.0 N A:ASP106 4.7 32.7 1.0 C A:SER105 4.8 27.0 1.0 C A:LYS107 4.9 23.3 1.0

M.Congreve, D.Aharony, J.Albert, O.Callaghan, J.Campbell, R.A.Carr, G.Chessari, S.Cowan, P.D.Edwards, M.Frederickson, R.Mcmenamin, C.W.Murray, S.Patel, N.Wallis. Application of Fragment Screening By X-Ray Crystallography to the Discovery of Aminopyridines As Inhibitors of Beta-Secretase. J.Med.Chem. V. 50 1124 2007.
ISSN: ISSN 0022-2623
PubMed: 17315857
DOI: 10.1021/JM061197U