Chlorine in PDB 2qu3: BACE1 with Compound 2

All present enzymatic activity of BACE1 with Compound 2:
3.4.23.46;

The structure of BACE1 with Compound 2, PDB code: 2qu3 was solved by R.Chopra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.95 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.088, 103.844, 50.023, 90.00, 95.29, 90.00
R / Rfree (%)	23.5 / 25.8

The binding sites of Chlorine atom in the BACE1 with Compound 2 (pdb code 2qu3). 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 BACE1 with Compound 2, PDB code: 2qu3:

Chlorine binding site 1 out of 1 in the BACE1 with Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of BACE1 with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:29.0 occ:1.00 CL1 A:4621 0.0 29.0 1.0 C22 A:4621 1.7 28.0 1.0 C21 A:4621 2.7 27.0 1.0 C17 A:4621 2.8 23.0 1.0 C12 A:4621 3.2 14.0 1.0 O A:HOH466 3.3 14.2 1.0 NE1 A:TRP138 3.4 23.6 1.0 C13 A:4621 3.5 15.0 1.0 C14 A:4621 3.6 16.0 1.0 CZ2 A:TRP138 3.9 24.4 1.0 CE2 A:TRP138 4.0 24.6 1.0 C20 A:4621 4.0 26.0 1.0 CG2 A:ILE180 4.1 10.9 1.0 C18 A:4621 4.1 24.0 1.0 S1 A:4621 4.3 13.0 1.0 CD1 A:ILE180 4.3 23.1 1.0 OG A:SER97 4.3 12.4 1.0 CE1 A:PHE170 4.3 23.5 1.0 CB A:SER97 4.4 15.6 1.0 CD1 A:TRP138 4.5 26.2 1.0 C19 A:4621 4.6 25.0 1.0 C10 A:4621 4.6 11.0 1.0 CZ A:PHE170 4.7 22.7 1.0 CB A:ASN99 4.7 12.2 1.0 C11 A:4621 4.9 12.0 1.0 C15 A:4621 4.9 17.0 1.0

W.F.Fobare, W.R.Solvibile, A.J.Robichaud, M.S.Malamas, E.Manas, J.Turner, Y.Hu, E.Wagner, R.Chopra, R.Cowling, G.Jin, J.Bard. Thiophene Substituted Acylguanidines As BACE1 Inhibitors. Bioorg.Med.Chem.Lett. V. 17 5353 2007.
ISSN: ISSN 0960-894X
PubMed: 17761418
DOI: 10.1016/J.BMCL.2007.08.010