Iodine in PDB 2ohm: X-Ray Crystal Structure of Beta Secretase Complexed with N~3~- Benzylpyridine-2,3-Diamine

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with N~3~- Benzylpyridine-2,3-Diamine:
3.4.23.46;

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with N~3~- Benzylpyridine-2,3-Diamine, PDB code: 2ohm was solved by S.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.44 / 2.70
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.172, 101.172, 170.924, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 27.9

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with N~3~- Benzylpyridine-2,3-Diamine (pdb code 2ohm). 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 N~3~- Benzylpyridine-2,3-Diamine, PDB code: 2ohm:
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 N~3~- Benzylpyridine-2,3-Diamine


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 N~3~- Benzylpyridine-2,3-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:I386 b:38.2 occ:0.50 OG A:SER105 3.5 27.5 1.0 O A:HOH418 3.6 31.0 1.0 CA A:GLU104 3.6 35.8 1.0 N A:SER105 3.6 33.8 1.0 N A:GLU104 3.8 34.5 1.0 C A:THR103 3.9 29.1 1.0 C A:GLU104 3.9 33.0 1.0 O A:THR103 3.9 29.1 1.0 ND1 A:HIS45 4.0 34.2 1.0 CB A:HIS45 4.2 29.7 1.0 CB A:SER105 4.3 33.5 1.0 CE2 A:PHE109 4.4 29.1 1.0 CG2 A:ILE102 4.4 20.6 1.0 O A:ILE102 4.6 25.1 1.0 CG A:HIS45 4.6 32.4 1.0 CA A:SER105 4.6 33.7 1.0 CA A:THR103 4.6 25.8 1.0 O A:GLU104 4.7 30.3 1.0 C A:ILE102 4.9 23.4 1.0 N A:THR103 4.9 23.3 1.0 CD2 A:PHE109 4.9 29.0 1.0 CB A:ALA43 5.0 24.8 1.0

Iodine binding site 2 out of 2 in the X-Ray Crystal Structure of Beta Secretase Complexed with N~3~- Benzylpyridine-2,3-Diamine


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 N~3~- Benzylpyridine-2,3-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:I387 b:72.2 occ:0.50 N A:LYS107 3.5 36.6 1.0 O A:HOH413 3.8 19.1 1.0 OD1 A:ASP106 4.1 28.7 0.5 CA A:LYS107 4.2 37.0 1.0 CA A:ASP106 4.2 37.8 1.0 CE1 A:HIS45 4.2 30.9 1.0 C A:ASP106 4.3 37.6 1.0 CE2 A:PHE47 4.6 49.4 1.0 O A:SER105 4.6 41.1 1.0 NE2 A:HIS45 4.6 33.5 1.0 CG A:ASP106 4.9 34.8 0.5 N A:PHE108 5.0 32.9 1.0

C.W.Murray, O.Callaghan, G.Chessari, A.Cleasby, M.Congreve, M.Frederickson, M.J.Hartshorn, R.Mcmenamin, S.Patel, N.Wallis. Application of Fragment Screening By X-Ray Crystallography to Beta-Secretase. J.Med.Chem. V. 50 1116 2007.
ISSN: ISSN 0022-2623
PubMed: 17315856
DOI: 10.1021/JM0611962