Chlorine in PDB 3l38: BACE1 in Complex with the Aminopyridine Compound 44

All present enzymatic activity of BACE1 in Complex with the Aminopyridine Compound 44:
3.4.23.46;

The structure of BACE1 in Complex with the Aminopyridine Compound 44, PDB code: 3l38 was solved by A.M.Olland, R.Chopra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.93 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.253, 103.687, 49.983, 90.00, 95.04, 90.00
R / Rfree (%)	21.1 / 24.6

The binding sites of Chlorine atom in the BACE1 in Complex with the Aminopyridine Compound 44 (pdb code 3l38). 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 in Complex with the Aminopyridine Compound 44, PDB code: 3l38:

Chlorine binding site 1 out of 1 in the BACE1 in Complex with the Aminopyridine Compound 44


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of BACE1 in Complex with the Aminopyridine Compound 44 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:39.5 occ:1.00 CL1 A:8791 0.0 39.5 1.0 C21 A:8791 1.7 20.8 1.0 C9 A:8791 2.7 22.6 1.0 C18 A:8791 2.7 17.5 1.0 O A:HOH13 3.0 8.9 1.0 C23 A:8791 3.1 20.8 1.0 C26 A:8791 3.1 13.3 1.0 N4 A:8791 3.2 19.2 1.0 NE1 A:TRP138 3.5 17.9 1.0 C2 A:8791 4.0 18.1 1.0 OG A:SER97 4.0 9.3 1.0 C4 A:8791 4.0 20.5 1.0 C11 A:8791 4.1 19.0 1.0 CD1 A:ILE180 4.1 22.9 1.0 CE2 A:TRP138 4.1 18.2 1.0 CE1 A:PHE170 4.2 16.4 1.0 CZ2 A:TRP138 4.3 17.0 1.0 C22 A:8791 4.3 19.0 1.0 CB A:SER97 4.3 12.8 1.0 CD1 A:TRP138 4.4 20.6 1.0 C24 A:8791 4.5 13.9 1.0 C1 A:8791 4.5 23.5 1.0 CZ A:PHE170 4.6 13.9 1.0 CG2 A:ILE180 4.6 9.4 1.0 C10 A:8791 4.7 20.8 1.0 CB A:ILE180 4.8 7.6 1.0 CB A:ASN99 5.0 7.5 1.0

M.S.Malamas, K.Barnes, Y.Hui, M.Johnson, F.Lovering, J.Condon, W.Fobare, W.Solvibile, J.Turner, Y.Hu, E.S.Manas, K.Fan, A.Olland, R.Chopra, J.Bard, M.N.Pangalos, P.Reinhart, A.J.Robichaud. Novel Pyrrolyl 2-Aminopyridines As Potent and Selective Human Beta-Secretase (BACE1) Inhibitors. Bioorg.Med.Chem.Lett. V. 20 2068 2010.
ISSN: ISSN 0960-894X
PubMed: 20223661
DOI: 10.1016/J.BMCL.2010.02.075