Atomistry » Chlorine » PDB 4jk9-4jtg » 4jp9
Atomistry »
  Chlorine »
    PDB 4jk9-4jtg »
      4jp9 »

Chlorine in PDB 4jp9: Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

Enzymatic activity of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

All present enzymatic activity of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors:
3.4.23.46;

Protein crystallography data

The structure of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4jp9 was solved by G.P.A.Vigers, D.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.25 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.295, 103.943, 99.996, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.1

Other elements in 4jp9:

The structure of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors also contains other interesting chemical elements:

Nickel (Ni) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors (pdb code 4jp9). 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 Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4jp9:

Chlorine binding site 1 out of 1 in 4jp9

Go back to Chlorine Binding Sites List in 4jp9
Chlorine binding site 1 out of 1 in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:10.6
occ:1.00
 CL1 A:1M5503 0.0 10.6 1.0
C22 A:1M5503 1.7 10.5 1.0
C21 A:1M5503 2.7 10.2 1.0
C23 A:1M5503 2.7 10.5 1.0
O A:HOH763 3.1 12.7 1.0
C A:GLY278 3.4 7.0 1.0
O A:HOH898 3.4 15.8 1.0
O A:GLY278 3.5 6.8 1.0
CA A:GLY61 3.6 13.8 1.0
O A:SER277 3.7 7.0 1.0
N A:THR279 3.7 7.1 1.0
CA A:GLY278 3.8 6.9 1.0
OG1 A:THR280 3.9 9.0 1.0
C A:THR279 3.9 7.5 1.0
N A:GLY61 3.9 14.5 1.0
N A:THR280 4.0 7.7 1.0
C11 A:1M5503 4.0 10.2 1.0
C24 A:1M5503 4.0 10.5 1.0
CA A:THR279 4.1 7.2 1.0
O A:THR279 4.3 7.4 1.0
O A:HOH634 4.3 14.6 1.0
C25 A:1M5503 4.5 10.4 1.0
C A:SER277 4.6 6.8 1.0
CA A:THR280 4.6 8.3 1.0
O A:HOH671 4.6 18.4 1.0
N A:GLY278 4.7 6.8 1.0
C A:GLN60 4.7 14.8 1.0
CD1 A:LEU78 4.9 9.7 1.0
CB A:THR280 4.9 8.6 1.0
O A:HOH816 4.9 25.8 1.0
C A:GLY61 5.0 13.2 1.0

Reference:

K.W.Hunt, A.W.Cook, R.J.Watts, C.T.Clark, G.Vigers, D.Smith, A.T.Metcalf, I.W.Gunawardana, M.Burkard, A.A.Cox, M.K.Geck Do, D.Dutcher, A.A.Thomas, S.Rana, N.C.Kallan, R.K.Delisle, J.P.Rizzi, K.Regal, D.Sammond, R.Groneberg, M.Siu, H.Purkey, J.P.Lyssikatos, A.Marlow, X.Liu, T.P.Tang. Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: From Hit to Lowering of Cerebrospinal Fluid (Csf) Amyloid Beta in A Higher Species. J.Med.Chem. V. 56 3379 2013.
ISSN: ISSN 0022-2623
PubMed: 23537249
DOI: 10.1021/JM4002154
Page generated: Sun Jul 21 17:36:00 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy