Iodine in PDB 2ohl: X-Ray Crystal Structure of Beta Secretase Complexed with 2- Aminoquinoline

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with 2- Aminoquinoline:
3.4.23.46;

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

Resolution Low / High (Å)	49.19 / 2.65
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.833, 102.833, 168.850, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 28.2

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


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 2- Aminoquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:I386 b:42.3 occ:0.75 O A:HOH405 3.4 15.0 1.0 OG A:SER105 3.6 13.8 1.0 N A:SER105 3.7 22.4 1.0 CA A:GLU104 3.7 28.4 1.0 N A:GLU104 3.7 26.5 1.0 O A:HOH425 3.7 16.4 1.0 C A:GLU104 3.9 25.9 1.0 C A:THR103 3.9 22.9 1.0 O A:THR103 4.1 24.1 1.0 CB A:SER105 4.3 22.2 1.0 CE2 A:PHE109 4.3 15.4 1.0 ND1 A:HIS45 4.3 23.4 1.0 CB A:HIS45 4.3 22.0 1.0 CG2 A:ILE102 4.3 21.4 1.0 O A:ILE102 4.4 21.0 1.0 CA A:SER105 4.6 23.5 1.0 O A:GLU104 4.7 22.2 1.0 CA A:THR103 4.7 22.4 1.0 CG A:HIS45 4.7 23.1 1.0 C A:ILE102 4.8 22.4 1.0 CD2 A:PHE109 4.8 18.1 1.0 N A:THR103 4.9 21.4 1.0

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


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 2- Aminoquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:I387 b:57.8 occ:0.50 O A:HOH411 3.7 15.2 1.0 N A:LYS107 3.7 26.9 1.0 CE1 A:HIS45 3.9 23.3 1.0 CA A:LYS107 4.4 28.4 1.0 CA A:ASP106 4.5 30.8 1.0 NE2 A:HIS45 4.5 25.7 1.0 C A:ASP106 4.6 29.2 1.0 O A:SER105 4.8 25.9 1.0 CE2 A:PHE47 4.8 44.5 1.0 OD1 A:ASP106 4.9 45.4 1.0

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


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 2- Aminoquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:I388 b:84.1 occ:0.50 NE A:ARG349 4.1 42.6 1.0 NH2 A:ARG349 4.1 54.2 1.0 CZ A:ARG349 4.6 49.5 1.0 OD2 A:ASP346 4.6 26.5 1.0 NH2 A:ARG351 4.6 22.7 1.0 O A:HOH473 4.8 36.3 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