Iodine in PDB 4x2l: Crystal Structure of Human Bace-1 Bound to Compound 6

All present enzymatic activity of Crystal Structure of Human Bace-1 Bound to Compound 6:
3.4.23.46;

The structure of Crystal Structure of Human Bace-1 Bound to Compound 6, PDB code: 4x2l was solved by F.F.Vajdos, K.Parris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.57 / 2.55
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	103.420, 103.420, 168.330, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 23.9

The structure of Crystal Structure of Human Bace-1 Bound to Compound 6 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Iodine atom in the Crystal Structure of Human Bace-1 Bound to Compound 6 (pdb code 4x2l). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Human Bace-1 Bound to Compound 6, PDB code: 4x2l:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Human Bace-1 Bound to Compound 6


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 Human Bace-1 Bound to Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:60.0 occ:1.00 OG A:SER105 3.7 28.9 1.0 N A:SER105 3.7 28.6 1.0 CA A:GLU104 3.8 30.3 1.0 N A:GLU104 3.9 30.5 1.0 C A:GLU104 3.9 33.8 1.0 O A:THR103 3.9 34.8 1.0 C A:THR103 3.9 33.8 1.0 CD2 A:HIS45 4.0 32.6 1.0 CG2 A:ILE102 4.0 21.8 1.0 CB A:SER105 4.1 28.7 1.0 CB A:HIS45 4.2 27.6 1.0 CE2 A:PHE109 4.2 31.0 1.0 CG A:HIS45 4.4 31.3 1.0 O A:ILE102 4.5 27.4 1.0 CA A:SER105 4.5 28.6 1.0 O A:GLU104 4.6 35.0 1.0 CA A:THR103 4.7 27.7 1.0 C A:ILE102 4.8 28.8 1.0 CD2 A:PHE109 4.9 29.0 1.0 CB A:ALA43 4.9 25.3 1.0 N A:THR103 4.9 27.0 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Human Bace-1 Bound to Compound 6


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 Human Bace-1 Bound to Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:0.7 occ:1.00 CZ A:PHE47 3.8 43.0 1.0 CE2 A:PHE47 4.1 44.8 1.0 CB A:ASN111 4.2 32.5 1.0 ND2 A:ASN111 4.5 39.1 1.0 CE1 A:PHE47 4.8 44.3 1.0 CG A:ASN111 4.9 52.7 1.0

C.R.Butler, M.A.Brodney, E.M.Beck, G.Barreiro, C.E.Nolan, F.Pan, F.F.Vajdos, K.Parris, A.H.Varghese, C.J.Helal, R.Lira, S.D.Doran, D.Riddell, L.M.Buzon, J.K.Dutra, L.A.Martinez-Alsina, K.Ogilvie, J.C.Murray, J.M.Young, K.Atchison, A.Robshaw, C.Gonzales, J.Wang, Y.Zhang, B.T.O'neill. Discovery of A Series of Efficient, Centrally Efficacious BACE1 Inhibitors Through Structure-Based Drug Design. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25695670
DOI: 10.1021/JM501833T