Iodine in PDB 5i3v: Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1

All present enzymatic activity of Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1:
3.4.23.46;

The structure of Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1, PDB code: 5i3v was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.62
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.953, 102.953, 170.381, 90.00, 90.00, 120.00
R / Rfree (%)	20.9 / 23.1

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1 (pdb code 5i3v). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1, PDB code: 5i3v:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:12.8 occ:1.00 O A:HOH732 3.5 16.7 1.0 O A:HOH785 3.5 12.2 1.0 OG A:SER105 3.5 11.3 1.0 CA A:GLU104 3.8 13.4 1.0 N A:GLU104 3.8 13.0 1.0 N A:SER105 3.9 11.0 1.0 C A:GLU104 3.9 12.3 1.0 C A:THR103 3.9 12.4 1.0 CD2 A:HIS45 4.0 12.8 1.0 CB A:SER105 4.2 11.2 1.0 O A:THR103 4.2 13.0 1.0 CE2 A:PHE109 4.3 9.3 1.0 CG2 A:ILE102 4.3 7.5 1.0 CB A:HIS45 4.3 10.8 1.0 O A:ILE102 4.5 8.5 1.0 CG A:HIS45 4.5 11.3 1.0 CA A:THR103 4.6 11.4 1.0 O A:GLU104 4.6 11.0 1.0 CA A:SER105 4.6 12.0 1.0 CD2 A:PHE109 4.8 9.3 1.0 C A:ILE102 4.8 8.2 1.0 N A:THR103 4.8 9.5 1.0 CB A:ALA43 4.9 8.3 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:22.3 occ:1.00 O A:HOH516 3.4 19.8 1.0 O A:HOH687 3.6 9.1 1.0 N A:LYS107 3.6 11.3 1.0 NE2 A:HIS45 3.8 13.1 1.0 O A:HOH700 3.8 20.4 1.0 CA A:ASP106 4.1 13.5 1.0 C A:ASP106 4.4 11.7 1.0 CE1 A:HIS45 4.4 13.2 1.0 CE2 A:PHE47 4.4 22.7 1.0 O A:SER105 4.4 13.5 1.0 OD1 A:ASP106 4.5 23.9 1.0 CA A:LYS107 4.5 11.3 1.0 CZ A:PHE47 4.7 21.9 1.0 N A:ASP106 4.8 12.3 1.0 C A:SER105 4.9 12.8 1.0 CD2 A:HIS45 5.0 12.8 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of BACE1 in Complex with Aminoquinoline Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:34.7 occ:0.50 O A:HOH836 3.0 22.5 1.0 O A:HOH923 3.2 15.9 1.0 O A:HOH632 3.5 37.2 1.0 CE2 A:TYR222 4.2 19.9 1.0 CG A:LYS239 4.2 30.1 1.0 O A:HOH623 4.3 24.1 1.0 CD A:LYS239 4.4 30.0 1.0 CE A:LYS239 4.5 30.9 1.0 NZ A:LYS239 4.6 32.3 1.0 CD2 A:TYR222 4.6 19.5 1.0 CB A:LYS239 4.7 26.5 1.0 N A:LYS239 4.9 21.2 1.0 CB A:LYS238 5.0 23.4 1.0

J.B.Jordan, D.A.Whittington, M.D.Bartberger, E.A.Sickmier, K.Chen, Y.Cheng, T.Judd. Fragment-Linking Approach Using (19)F uc(Nmr) Spectroscopy to Obtain Highly Potent and Selective Inhibitors of Beta-Secretase. J.Med.Chem. V. 59 3732 2016.
ISSN: ISSN 0022-2623
PubMed: 26978477
DOI: 10.1021/ACS.JMEDCHEM.5B01917