Chlorine in PDB 4i1c: Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors

Enzymatic activity of 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;

Protein crystallography data

The structure of Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors, PDB code: 4i1c 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) 24.65 / 2.00
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.163, 103.068, 97.984, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 26.2

Other elements in 4i1c:

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

Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors (pdb code 4i1c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors, PDB code: 4i1c:

Chlorine binding site 1 out of 1 in 4i1c

Go back to Chlorine Binding Sites List in 4i1c
Chlorine binding site 1 out of 1 in the Design and Synthesis of Thiophene Dihydroisoquinolins As Novel Bace-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl504

b:31.4
occ:1.00
CL1 A:1BE504 0.0 31.4 1.0
C1 A:1BE504 1.8 30.6 1.0
C2 A:1BE504 2.7 27.6 1.0
C6 A:1BE504 2.8 29.8 1.0
N A:LYS136 3.3 31.1 1.0
C A:GLY135 3.5 35.1 1.0
CA A:GLY135 3.5 39.0 1.0
CD2 A:TYR132 3.7 32.3 1.0
CB A:TYR132 3.8 32.8 1.0
CG A:TYR132 3.8 35.3 1.0
N A:GLY135 3.9 48.9 1.0
CD1 A:PHE169 3.9 33.6 1.0
O A:ASP167 3.9 34.3 1.0
CA A:PHE169 3.9 32.3 1.0
C3 A:1BE504 4.0 26.6 1.0
O A:LYS168 4.0 24.2 1.0
CB A:PHE169 4.0 29.7 1.0
CA A:LYS136 4.0 33.2 1.0
C5 A:1BE504 4.1 27.4 1.0
N A:PHE169 4.2 26.7 1.0
C A:LYS168 4.2 29.8 1.0
O A:GLY135 4.3 30.5 1.0
C A:LYS136 4.4 30.4 1.0
CE2 A:TYR132 4.4 37.7 1.0
O A:LYS136 4.4 30.6 1.0
CG A:PHE169 4.4 28.8 1.0
C4 A:1BE504 4.5 26.6 1.0
CD1 A:TYR132 4.6 35.4 1.0
C A:GLN134 4.6 49.5 1.0
CE1 A:PHE169 4.9 30.5 1.0
C A:ASP167 5.0 36.1 1.0

Reference:

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
Page generated: Sat Dec 12 10:44:26 2020

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