Iodine in PDB 4xxs: Crystal Structure of BACE1 with A Pyrazole-Substituted Tetrahydropyran Thioamidine

All present enzymatic activity of Crystal Structure of BACE1 with A Pyrazole-Substituted Tetrahydropyran Thioamidine:
3.4.23.46;

The structure of Crystal Structure of BACE1 with A Pyrazole-Substituted Tetrahydropyran Thioamidine, PDB code: 4xxs was solved by K.D.Parris, J.Pandit, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.23 / 1.86
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.350, 102.350, 170.550, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 20.8

The structure of Crystal Structure of BACE1 with A Pyrazole-Substituted Tetrahydropyran Thioamidine also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Iodine atom in the Crystal Structure of BACE1 with A Pyrazole-Substituted Tetrahydropyran Thioamidine (pdb code 4xxs). 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 BACE1 with A Pyrazole-Substituted Tetrahydropyran Thioamidine, PDB code: 4xxs:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of BACE1 with A Pyrazole-Substituted Tetrahydropyran Thioamidine


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 with A Pyrazole-Substituted Tetrahydropyran Thioamidine within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:75.6 occ:1.00 O A:HOH737 3.0 56.0 1.0 OG A:SER105 3.5 44.1 1.0 CD2 A:HIS45 3.7 48.6 1.0 CA A:GLU104 3.8 43.6 1.0 OE2 A:GLU104 3.8 71.4 1.0 N A:SER105 3.8 39.1 1.0 N A:GLU104 3.9 44.0 1.0 C A:GLU104 4.0 44.1 1.0 C A:THR103 4.0 47.1 1.0 O A:THR103 4.0 48.3 1.0 CE1 A:PHE109 4.2 40.8 1.0 CB A:HIS45 4.2 42.9 1.0 CB A:SER105 4.3 35.5 1.0 CG A:HIS45 4.3 46.3 1.0 CG2 A:ILE102 4.4 34.8 1.0 CD A:GLU104 4.6 85.8 1.0 O A:ILE102 4.6 39.9 1.0 CA A:SER105 4.7 37.9 1.0 CD1 A:PHE109 4.7 39.5 1.0 O A:GLU104 4.7 41.1 1.0 CA A:THR103 4.8 39.7 1.0 NE2 A:HIS45 4.8 48.5 1.0 C A:ILE102 4.9 39.2 1.0 N A:THR103 5.0 38.6 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of BACE1 with A Pyrazole-Substituted Tetrahydropyran Thioamidine


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 with A Pyrazole-Substituted Tetrahydropyran Thioamidine within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:0.5 occ:1.00 N A:LYS107 3.5 35.8 1.0 O A:HOH537 3.5 54.7 1.0 O A:HOH592 3.7 39.8 1.0 CA A:ASP106 4.2 39.7 1.0 NE2 A:HIS45 4.2 48.5 1.0 CA A:LYS107 4.3 35.1 1.0 C A:ASP106 4.3 40.1 1.0 CE1 A:PHE47 4.4 60.5 1.0 OD1 A:ASP106 4.4 60.5 1.0 O A:SER105 4.6 43.1 1.0 CE1 A:HIS45 4.7 48.3 1.0 CZ A:PHE47 4.7 58.9 1.0

M.A.Brodney, E.M.Beck, C.R.Butler, G.Barreiro, E.F.Johnson, D.Riddell, K.Parris, C.E.Nolan, Y.Fan, K.Atchison, C.Gonzales, A.Robshaw, S.D.Doran, M.W.Bundesmann, L.M.Buzon, J.K.Dutra, K.E.Henegar, E.A.Lachapelle, X.Hou, B.N.Rogers, J.Pandit, R.Lira, L.A.Martinez-Alsina, P.Mikochik, J.C.Murray, K.Ogilvie, L.Price, S.Sakya, A.Yu, Y.Zhang, B.T.O'neill. Utilizing CYP2D6 and BACE1 Structure Complexes to Reduce Risk of Drug-Drug Interactions with A Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25781223
DOI: 10.1021/ACS.JMEDCHEM.5B00191