Zinc in PDB 4i0g: Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors

All present enzymatic activity of Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors:
3.4.23.46;

The structure of Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors, PDB code: 4i0g was solved by N.Yao, E.Brecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.00 / 1.78
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	74.773, 103.362, 99.243, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 30

The structure of Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Zinc atom in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors (pdb code 4i0g). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors, PDB code: 4i0g:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:44.8 occ:1.00 ND1 A:HIS457 1.8 40.7 1.0 NE2 A:HIS459 1.9 32.6 1.0 CE1 A:HIS459 2.6 44.0 1.0 CE1 A:HIS457 2.8 45.1 1.0 CG A:HIS457 2.8 45.9 1.0 CD2 A:HIS459 3.1 45.6 1.0 CB A:HIS457 3.3 51.1 1.0 ND1 A:HIS459 3.8 41.5 1.0 NE2 A:HIS457 3.9 42.8 1.0 CD2 A:HIS457 3.9 45.1 1.0 CG A:HIS459 4.1 48.1 1.0 CA A:HIS457 4.8 52.2 1.0

Zinc binding site 2 out of 3 in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn502 b:78.2 occ:1.00 NE2 A:HIS460 2.1 68.7 1.0 OD1 A:ASP192 2.4 43.0 1.0 O A:HOH719 2.4 49.6 1.0 ND1 A:HIS458 2.4 64.7 1.0 OD2 A:ASP192 2.5 47.9 1.0 CG A:ASP192 2.7 43.9 1.0 CE1 A:HIS460 2.8 68.8 1.0 CG A:HIS458 3.2 60.5 1.0 CD2 A:HIS460 3.3 67.4 1.0 CB A:HIS458 3.3 57.6 1.0 CE1 A:HIS458 3.5 67.1 1.0 CA A:HIS458 3.5 56.9 1.0 O A:HOH693 3.7 52.8 1.0 ND1 A:HIS460 4.0 68.1 1.0 O A:HIS457 4.0 54.2 1.0 CB A:ASP192 4.2 40.5 1.0 CG A:HIS460 4.3 65.8 1.0 CD2 A:HIS458 4.4 63.2 1.0 C A:HIS458 4.4 57.2 1.0 NE2 A:HIS458 4.5 65.3 1.0 N A:HIS458 4.6 55.6 1.0 C A:HIS457 4.7 54.0 1.0 N A:HIS459 4.9 57.2 1.0 C A:ASP192 5.0 39.8 1.0 CA A:ASP192 5.0 39.4 1.0

Zinc binding site 3 out of 3 in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn503 b:55.4 occ:1.00 NE2 A:HIS150 2.0 56.6 1.0 OE2 A:GLU78 2.1 45.0 1.0 O A:HOH819 2.4 47.5 1.0 O A:HOH608 2.5 50.7 1.0 CE1 A:HIS150 2.8 54.0 1.0 CD2 A:HIS150 3.1 51.7 1.0 CD A:GLU78 3.3 51.7 1.0 OE1 A:GLU78 3.9 49.9 1.0 ND1 A:HIS150 4.0 53.9 1.0 CG A:HIS150 4.1 53.7 1.0 CG A:GLU78 4.5 44.7 1.0 CB A:PRO149 4.7 49.6 1.0 CB A:GLU78 4.9 42.1 1.0

S.Bowers, Y.Z.Xu, S.Yuan, G.D.Probst, R.K.Hom, W.Chan, A.W.Konradi, H.L.Sham, Y.L.Zhu, P.Beroza, H.Pan, E.Brecht, N.Yao, J.Lougheed, D.Tam, Z.Ren, L.Ruslim, M.P.Bova, D.R.Artis. Structure-Based Design of Novel Dihydroisoquinoline Bace-1 Inhibitors That Do Not Engage the Catalytic Aspartates. Bioorg.Med.Chem.Lett. V. 23 2181 2013.
ISSN: ISSN 0960-894X
PubMed: 23465612
DOI: 10.1016/J.BMCL.2013.01.103