Chlorine in PDB 7qbq: Human Butyrylcholinesterase in Complex with (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide

All present enzymatic activity of Human Butyrylcholinesterase in Complex with (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide:
3.1.1.8;

The structure of Human Butyrylcholinesterase in Complex with (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide, PDB code: 7qbq was solved by M.Denic, M.Chioua, D.Knez, S.Gobec, F.Nachon, J.L.Marco-Contelles, X.Brazzolotto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.46 / 2.49
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	154.606, 154.606, 127.209, 90, 90, 90
R / Rfree (%)	19.4 / 22.4

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide (pdb code 7qbq). 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 (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide, PDB code: 7qbq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Butyrylcholinesterase in Complex with (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide


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 (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl610 b:85.8 occ:1.00 OH A:TYR420 3.2 56.9 1.0 NH1 A:ARG515 3.9 76.4 1.0 O A:HOH749 3.9 84.8 1.0 O A:HOH755 4.0 67.1 1.0 CD A:LYS323 4.1 64.5 1.0 CZ A:TYR420 4.3 53.8 1.0 CG A:LYS323 4.3 60.5 1.0 CE2 A:TYR420 4.5 52.4 1.0 CE A:LYS323 4.7 65.4 1.0 NZ A:LYS323 4.9 82.0 1.0 CZ A:ARG515 5.0 80.3 1.0

Chlorine binding site 2 out of 3 in the Human Butyrylcholinesterase in Complex with (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide


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 (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl611 b:80.6 occ:1.00 OG1 A:THR512 3.0 57.8 1.0 O A:HOH728 3.3 63.8 1.0 CB A:THR512 3.7 56.1 1.0 NZ A:LYS513 4.0 73.9 1.0 CG2 A:THR512 4.1 53.9 1.0 CG A:LYS513 4.4 61.3 1.0

Chlorine binding site 3 out of 3 in the Human Butyrylcholinesterase in Complex with (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide


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 (Z)-N-Benzyl-1-(8- Hydroxyquinolin-2-Yl)Methanimine Oxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl612 b:78.0 occ:1.00 NE2 A:HIS372 3.4 63.8 0.5 CD2 A:HIS372 3.9 61.8 0.5 CE1 A:HIS372 4.5 63.9 0.5 CA A:PHE521 4.5 61.2 1.0 CB A:PHE521 4.7 62.0 1.0 N A:PHE521 4.7 63.6 1.0 CB A:PHE525 4.8 66.7 1.0 ND1 A:HIS372 4.8 58.2 0.5 CE1 A:HIS372 4.9 59.4 0.5 CD1 A:PHE521 4.9 59.0 1.0

M.Denic, M.Chioua, D.Knez, S.Gobec, F.Nachon, J.L.Marco-Contelles, X.Brazzolotto. Human Butyrylcholinesterase in Complex with (Z)-N-Benzyl-1-(8-Hydroxyquinolin-2-Yl)Methanimine Oxide To Be Published.