Chlorine in PDB 7bgc: Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor

All present enzymatic activity of Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor:
3.1.1.8;

The structure of Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor, PDB code: 7bgc was solved by F.Nachon, A.Salerno, M.L.Bolognesi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.80 / 2.40
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	154.4, 154.4, 128.27, 90, 90, 90
R / Rfree (%)	20.3 / 24.7

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor (pdb code 7bgc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor, PDB code: 7bgc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:99.8 occ:1.00 OE1 A:GLN351 3.4 104.1 1.0 NE A:ARG347 3.6 110.1 1.0 NH1 A:ARG347 3.8 107.9 1.0 CZ A:ARG347 4.2 105.5 1.0 CD A:GLN351 4.3 93.2 1.0 NE2 A:GLN351 4.5 89.9 1.0 CD A:ARG347 4.6 108.1 1.0

Chlorine binding site 2 out of 3 in the Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl608 b:127.3 occ:1.00 OH A:TYR385 2.8 102.5 1.0 CZ A:TYR385 4.0 100.1 1.0 CD A:ARG347 4.2 108.1 1.0 CE2 A:TYR385 4.3 99.8 1.0 CB A:ARG347 4.6 93.1 1.0 CG A:ARG347 4.9 98.8 1.0 NH2 A:ARG347 4.9 97.2 1.0

Chlorine binding site 3 out of 3 in the Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Butyrylcholinesterase in Complex with A Tacrine-Methylanacardate Hybrid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl609 b:119.8 occ:1.00 NE2 A:HIS372 2.9 61.0 0.5 CD2 A:HIS372 3.6 63.0 0.5 CE1 A:HIS372 3.7 63.5 0.5 CE1 A:HIS372 4.2 56.8 0.5 ND1 A:HIS372 4.3 64.6 0.5 CA A:PHE521 4.4 76.9 1.0 CB A:PHE525 4.4 107.9 1.0 CD2 A:PHE525 4.5 110.5 1.0 CB A:PHE521 4.5 73.9 1.0 CD1 A:PHE521 4.5 77.2 1.0 CG A:HIS372 4.6 68.0 0.5 ND1 A:HIS372 4.6 61.2 0.5 N A:PHE521 4.7 76.2 1.0 CG A:PHE525 4.8 110.1 1.0

M.Rossi, M.Freschi, L.De Camargo Nascente, A.Salerno, S.De Melo Viana Teixeira, F.Nachon, F.Chantegreil, O.Soukup, L.Prchal, M.Malaguti, C.Bergamini, M.Bartolini, C.Angeloni, S.Hrelia, L.A.Soares Romeiro, M.L.Bolognesi. Sustainable Drug Discovery of Multi-Target-Directed Ligands For Alzheimer'S Disease. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33829779
DOI: 10.1021/ACS.JMEDCHEM.1C00048