Chlorine in PDB 4ivt: Crystal Structure of BACE1 with Its Inhibitor

All present enzymatic activity of Crystal Structure of BACE1 with Its Inhibitor:
3.4.23.46;

The structure of Crystal Structure of BACE1 with Its Inhibitor, PDB code: 4ivt was solved by T.T.Chen, L.Li, W.Y.Chen, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.25 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.690, 128.840, 76.760, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.1

The binding sites of Chlorine atom in the Crystal Structure of BACE1 with Its Inhibitor (pdb code 4ivt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of BACE1 with Its Inhibitor, PDB code: 4ivt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of BACE1 with Its Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of BACE1 with Its Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:31.3 occ:1.00 CLF A:VTI401 0.0 31.3 1.0 CAY A:VTI401 1.7 17.9 1.0 CAZ A:VTI401 2.6 16.0 1.0 CAN A:VTI401 2.7 17.4 1.0 NAS A:VTI401 2.9 15.4 1.0 CZ2 A:TRP115 3.4 13.5 1.0 CAT A:VTI401 3.7 21.8 1.0 CH2 A:TRP115 3.7 15.0 1.0 O A:HOH701 3.8 28.6 1.0 CD2 A:LEU30 3.8 10.9 1.0 CAX A:VTI401 3.9 16.9 1.0 CD1 A:ILE110 3.9 16.8 1.0 CAW A:VTI401 3.9 17.0 1.0 OAC A:VTI401 4.0 23.1 1.0 O A:GLY230 4.3 14.5 1.0 CAM A:VTI401 4.4 17.2 1.0 O A:PHE108 4.6 12.9 1.0 CE2 A:TRP115 4.6 14.8 1.0 CAA A:VTI401 4.7 19.6 1.0 CG1 A:ILE110 4.7 15.7 1.0 O A:HOH911 4.8 30.1 1.0 O A:HOH739 4.8 25.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of BACE1 with Its Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of BACE1 with Its Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:23.3 occ:1.00 CLE A:VTI401 0.0 23.3 1.0 CAX A:VTI401 1.8 16.9 1.0 CAM A:VTI401 2.7 17.2 1.0 CAZ A:VTI401 2.7 16.0 1.0 NAS A:VTI401 3.0 15.4 1.0 CG A:GLN73 3.4 34.2 1.0 CAT A:VTI401 3.4 21.8 1.0 CD2 A:TYR71 3.5 25.9 1.0 OAC A:VTI401 3.6 23.1 1.0 NE2 A:GLN73 3.8 37.1 1.0 N A:GLY74 3.8 26.0 1.0 CD1 A:PHE108 3.8 12.0 1.0 O A:LYS107 3.8 16.8 1.0 CD A:GLN73 3.9 26.5 1.0 CA A:GLY74 3.9 21.7 1.0 CG A:TYR71 4.0 21.0 1.0 CAW A:VTI401 4.0 17.0 1.0 CAY A:VTI401 4.0 17.9 1.0 CB A:TYR71 4.1 16.8 1.0 O A:HOH911 4.1 30.1 1.0 CE2 A:TYR71 4.1 29.4 1.0 C A:GLN73 4.3 31.1 1.0 C A:GLY74 4.3 24.3 1.0 CA A:PHE108 4.3 12.5 1.0 CAA A:VTI401 4.5 19.6 1.0 O A:GLY74 4.5 24.8 1.0 CAN A:VTI401 4.5 17.4 1.0 CE1 A:PHE108 4.5 15.1 1.0 CB A:GLN73 4.6 35.0 1.0 O A:GLN73 4.7 29.2 1.0 C A:LYS107 4.8 15.6 1.0 CG A:PHE108 4.8 11.9 1.0 CB A:PHE108 4.8 12.8 1.0 OE1 A:GLN73 4.8 42.2 1.0 O A:PHE108 4.8 12.9 1.0 CA A:GLN73 4.9 36.0 1.0 N A:ALA75 4.9 17.1 1.0 CD1 A:TYR71 4.9 32.4 1.0 N A:PHE108 5.0 13.9 1.0

Y.Zou, L.Li, W.Y.Chen, T.T.Chen, L.Ma, X.Wang, B.Xiong, Y.C.Xu, J.Shen. Virtual Screening and Structure-Based Discovery of Indole Acylguanidines As Potent Beta-Secretase (BACE1) Inhibitors Molecules V. 18 5706 2013.
ISSN: ESSN 1420-3049
PubMed: 23681056
DOI: 10.3390/MOLECULES18055706