Iodine in PDB 2oht: X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7:
3.4.23.46;

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7, PDB code: 2oht was solved by S.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.35 / 2.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	103.188, 103.188, 169.049, 90.00, 90.00, 120.00
R / Rfree (%)	21.2 / 26.9

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7 (pdb code 2oht). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7, PDB code: 2oht:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:35.3 occ:0.60 O A:HOH640 3.1 31.1 1.0 O A:HOH749 3.3 28.3 1.0 OG A:SER105 3.6 32.0 1.0 CA A:GLU104 3.7 28.4 1.0 N A:GLU104 3.8 28.8 1.0 N A:SER105 3.9 27.6 1.0 C A:GLU104 3.9 29.2 1.0 O A:THR103 3.9 31.8 1.0 C A:THR103 4.0 29.1 1.0 ND1 A:HIS45 4.0 25.7 1.0 CB A:HIS45 4.1 26.1 1.0 CG2 A:ILE102 4.2 25.2 1.0 CB A:SER105 4.2 26.3 1.0 CE2 A:PHE109 4.3 26.5 1.0 CG A:HIS45 4.5 23.8 1.0 O A:ILE102 4.5 25.9 1.0 CA A:SER105 4.7 30.6 1.0 O A:GLU104 4.7 30.0 1.0 CA A:THR103 4.8 27.1 1.0 C A:ILE102 4.9 21.6 1.0 CD2 A:PHE109 5.0 22.7 1.0

Iodine binding site 2 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:44.8 occ:0.40 O A:HOH748 3.2 37.3 0.5 O A:HOH609 3.5 18.9 1.0 N A:LYS107 3.6 24.0 1.0 CE1 A:HIS45 3.7 27.8 1.0 OD1 A:ASP106 4.2 51.3 1.0 NE2 A:HIS45 4.2 29.8 1.0 CA A:ASP106 4.2 30.2 1.0 O A:SER105 4.3 24.5 1.0 C A:ASP106 4.4 29.3 1.0 CA A:LYS107 4.4 26.0 1.0 CE2 A:PHE47 4.6 36.5 1.0 ND1 A:HIS45 4.8 25.7 1.0 C A:SER105 4.9 26.2 1.0 CZ A:PHE47 5.0 39.1 1.0 N A:ASP106 5.0 27.7 1.0

Iodine binding site 3 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:51.9 occ:0.25 O A:HOH707 2.5 37.9 1.0 NH2 A:ARG349 3.4 45.7 1.0 NE A:ARG349 3.6 42.7 1.0 O A:HOH625 3.9 33.9 1.0 CZ A:ARG349 4.0 45.4 1.0 NH2 A:ARG351 4.0 22.2 1.0 OD2 A:ASP346 4.4 20.2 1.0 CD A:ARG349 4.8 38.0 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