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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

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