Zinc in PDB 4i12: 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: 4i12 was solved by J.C.Lougheed, E.Brecht, N.H.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.85 / 1.78
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.458, 103.122, 98.835, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 28.3

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

Chlorine	(Cl)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Zinc atom in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors (pdb code 4i12). 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: 4i12:
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:Zn502 b:78.4 occ:1.00 ND1 A:HIS110 1.9 51.3 1.0 O A:HOH707 2.6 51.4 1.0 CE1 A:HIS110 2.9 53.0 1.0 CG A:HIS110 2.9 49.4 1.0 CB A:HIS110 3.3 45.2 1.0 CA A:HIS110 3.8 43.6 1.0 NE2 A:HIS110 3.9 58.4 1.0 CD2 A:HIS110 4.0 53.2 1.0 N A:HIS110 4.8 43.0 1.0 C A:HIS110 4.9 50.4 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:Zn503 b:46.6 occ:1.00 NE2 A:HIS459 1.8 40.5 1.0 ND1 A:HIS457 2.0 40.9 1.0 CE1 A:HIS459 2.7 44.4 1.0 CD2 A:HIS459 2.9 46.7 1.0 CG A:HIS457 2.9 43.0 1.0 CE1 A:HIS457 3.0 41.1 1.0 CB A:HIS457 3.2 41.5 1.0 ND1 A:HIS459 3.9 47.1 1.0 CG A:HIS459 4.0 46.1 1.0 CD2 A:HIS457 4.1 40.3 1.0 NE2 A:HIS457 4.1 41.9 1.0 CA A:HIS457 4.8 47.7 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:Zn504 b:72.8 occ:1.00 ND1 A:HIS458 2.1 76.2 1.0 OD2 A:ASP192 2.1 45.6 1.0 OD1 A:ASP192 2.7 41.4 1.0 CG A:ASP192 2.7 42.8 1.0 CG A:HIS458 2.8 69.7 1.0 CE1 A:HIS458 3.0 70.9 1.0 CB A:HIS458 3.2 58.4 1.0 CA A:HIS458 3.5 54.1 1.0 CD2 A:HIS458 3.8 68.6 1.0 NE2 A:HIS458 3.8 77.9 1.0 O A:HOH709 3.9 44.5 1.0 O A:HIS457 4.1 49.5 1.0 CB A:ASP192 4.3 37.7 1.0 N A:HIS458 4.5 51.7 1.0 C A:HIS458 4.6 58.0 1.0 C A:HIS457 4.7 54.1 1.0

Y.Z.Xu, S.Yuan, S.Bowers, R.K.Hom, W.Chan, H.L.Sham, Y.L.Zhu, P.Beroza, H.Pan, E.Brecht, N.Yao, J.Lougheed, J.Yan, D.Tam, Z.Ren, L.Ruslim, M.P.Bova, D.R.Artis. Design and Synthesis of Thiophene Dihydroisoquinolines As Novel BACE1 Inhibitors. Bioorg.Med.Chem.Lett. V. 23 3075 2013.
ISSN: ISSN 0960-894X
PubMed: 23570791
DOI: 10.1016/J.BMCL.2013.03.009