Iodine in PDB 2ohu: X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8B

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8B:
3.4.23.46;

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8B, PDB code: 2ohu was solved by S.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.78 / 2.35
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.162, 102.162, 168.385, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 24.8

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8B (pdb code 2ohu). 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 8B, PDB code: 2ohu:
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 8B


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 8B within 5.0Å range: probe atom residue distance (Å) B Occ A:I386 b:37.6 occ:0.60 O A:HOH494 3.3 35.5 1.0 O A:HOH509 3.5 34.0 1.0 OG A:SER105 3.5 29.7 1.0 N A:GLU104 3.6 36.1 1.0 CA A:GLU104 3.6 36.4 1.0 N A:SER105 3.7 34.4 1.0 C A:GLU104 3.8 32.4 1.0 C A:THR103 3.9 33.1 1.0 ND1 A:HIS45 4.1 28.1 1.0 CB A:HIS45 4.1 29.9 1.0 O A:THR103 4.1 35.2 1.0 CG2 A:ILE102 4.2 32.4 1.0 CB A:SER105 4.2 34.4 1.0 CE2 A:PHE109 4.5 30.4 1.0 O A:GLU104 4.5 30.5 1.0 CG A:HIS45 4.5 31.3 1.0 O A:ILE102 4.5 29.6 1.0 CA A:THR103 4.6 32.6 1.0 CA A:SER105 4.6 35.0 1.0 N A:THR103 4.7 29.8 1.0 C A:ILE102 4.8 30.5 1.0 CD2 A:PHE109 5.0 32.1 1.0

Iodine binding site 2 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8B


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 8B within 5.0Å range: probe atom residue distance (Å) B Occ A:I387 b:59.5 occ:0.50 N A:LYS107 3.6 33.3 1.0 O A:HOH413 3.7 31.5 1.0 CE1 A:HIS45 3.7 25.3 1.0 NE2 A:HIS45 4.3 29.6 1.0 CA A:ASP106 4.3 40.5 1.0 O A:SER105 4.3 38.6 1.0 CE2 A:PHE47 4.3 55.6 1.0 CA A:LYS107 4.4 35.4 1.0 C A:ASP106 4.4 37.9 1.0 ND1 A:HIS45 4.9 28.1 1.0 C A:SER105 4.9 37.3 1.0 CZ A:PHE47 4.9 56.8 1.0 N A:ASP106 5.0 39.0 1.0

Iodine binding site 3 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8B


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 8B within 5.0Å range: probe atom residue distance (Å) B Occ A:I388 b:56.8 occ:0.25 NZ A:LYS239 3.0 60.4 1.0 O A:HOH544 3.3 38.7 1.0 CE A:LYS238 3.6 35.2 1.0 CE2 A:TYR222 4.0 42.7 1.0 CE A:LYS239 4.0 62.6 1.0 NZ A:LYS238 4.1 40.5 1.0 CD2 A:TYR222 4.4 42.3 1.0 CB A:LYS239 4.7 50.2 1.0 CD A:LYS238 4.9 44.9 1.0 CB A:LYS238 4.9 44.4 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