Chlorine in PDB 6f25: Crystal Structure of Human Acetylcholinesterase in Complex with C35.

All present enzymatic activity of Crystal Structure of Human Acetylcholinesterase in Complex with C35.:
3.1.1.7;

The structure of Crystal Structure of Human Acetylcholinesterase in Complex with C35., PDB code: 6f25 was solved by J.Dias, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.89 / 3.05
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	211.074, 211.074, 115.725, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 21.4

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 29;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Acetylcholinesterase in Complex with C35. (pdb code 6f25). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 29 binding sites of Chlorine where determined in the Crystal Structure of Human Acetylcholinesterase in Complex with C35., PDB code: 6f25:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


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 Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl614 b:0.5 occ:1.00 O A:HOH760 3.6 71.0 1.0 NE2 A:GLN181 3.7 84.5 1.0 CD A:ARG177 4.2 55.0 1.0 NH1 A:ARG177 4.7 70.2 1.0 CD A:GLN181 4.7 81.2 1.0 OE1 A:GLN181 4.9 96.0 1.0

Chlorine binding site 2 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


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 Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl615 b:87.5 occ:1.00 O A:HOH756 3.5 64.5 1.0 NH1 A:ARG424 3.6 93.6 1.0 O A:HOH753 3.8 60.0 1.0 CD A:ARG424 4.5 97.9 1.0 CB A:ARG424 4.7 76.0 1.0 CZ A:ARG424 4.8 0.3 1.0 O A:GLY422 4.8 71.6 1.0 CG A:ARG424 4.9 96.9 1.0

Chlorine binding site 3 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl616 b:0.4 occ:1.00 N A:LEU441 3.7 73.7 1.0 O A:HOH774 4.0 87.3 1.0 O A:HOH712 4.1 79.6 1.0 CB A:LEU441 4.1 79.5 1.0 O A:HOH795 4.2 84.6 1.0 CA A:PRO440 4.2 65.1 1.0 C A:PRO440 4.5 73.4 1.0 CA A:LEU441 4.5 71.6 1.0 CB A:PRO440 4.6 75.1 1.0

Chlorine binding site 4 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl617 b:0.5 occ:1.00 NH1 A:ARG16 3.4 0.5 1.0 N A:GLY58 3.7 0.3 1.0 CZ A:ARG16 4.2 0.9 1.0 NH2 A:ARG16 4.2 0.7 1.0 CA A:SER57 4.4 94.1 1.0 CA A:GLY58 4.4 97.0 1.0 CB A:SER57 4.6 0.7 1.0 C A:SER57 4.6 0.7 1.0

Chlorine binding site 5 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl618 b:0.7 occ:1.00 NH2 A:ARG143 2.9 1.0 1.0 OG A:SER110 3.8 0.6 1.0 OG1 A:THR109 3.8 0.1 1.0 N A:THR109 4.1 0.9 1.0 CZ A:ARG143 4.2 0.2 1.0 CA A:PRO108 4.3 0.6 1.0 N A:SER110 4.5 0.4 1.0 CB A:PRO108 4.6 0.6 1.0 C A:PRO108 4.7 0.3 1.0 NE A:ARG143 4.9 97.9 1.0 CB A:THR109 4.9 0.8 1.0 CA A:THR109 5.0 0.3 1.0

Chlorine binding site 6 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl619 b:89.0 occ:1.00 OD1 A:ASP372 3.2 0.1 1.0 N A:ASP372 3.7 85.8 1.0 CA A:SER371 4.1 65.8 1.0 CB A:SER371 4.1 95.2 1.0 CG A:ASP372 4.1 92.5 1.0 CB A:ASP372 4.3 77.3 1.0 C A:SER371 4.4 75.8 1.0 CA A:ASP372 4.6 83.3 1.0

Chlorine binding site 7 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl620 b:0.8 occ:1.00 NH1 A:ARG136 3.6 0.2 1.0 NH2 A:ARG136 3.8 91.8 1.0 CZ A:ARG136 4.2 87.1 1.0 CD2 A:LEU22 4.6 85.1 1.0

Chlorine binding site 8 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl621 b:84.7 occ:1.00 N A:GLU389 3.7 82.3 1.0 CA A:HIS387 3.8 75.3 1.0 N A:ASP390 3.8 68.6 1.0 CB A:GLU389 3.9 0.8 1.0 C A:HIS387 4.0 76.8 1.0 CA A:GLU389 4.1 79.9 1.0 N A:PRO388 4.2 77.6 1.0 CD A:PRO388 4.2 67.7 1.0 C A:GLU389 4.2 82.0 1.0 CB A:HIS387 4.2 74.3 1.0 CG A:GLU389 4.5 97.3 1.0 O A:HIS387 4.5 75.6 1.0 CA A:ASP390 4.6 70.0 1.0 O A:LEU386 4.7 85.6 1.0 CB A:ASP390 4.7 67.0 1.0 CG A:HIS387 4.7 83.9 1.0 CD2 A:HIS387 4.8 98.9 1.0 C A:PRO388 4.9 86.2 1.0 N A:HIS387 5.0 75.6 1.0

Chlorine binding site 9 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl622 b:0.5 occ:1.00 NH2 A:ARG393 3.3 0.4 1.0 CD2 A:HIS387 3.9 98.9 1.0 NE2 A:HIS387 4.0 0.1 1.0 CZ A:ARG393 4.5 82.5 1.0 OD2 A:ASP390 4.6 90.7 1.0 NE A:ARG393 4.8 83.1 1.0

Chlorine binding site 10 out of 29 in the Crystal Structure of Human Acetylcholinesterase in Complex with C35.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Human Acetylcholinesterase in Complex with C35. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl623 b:0.1 occ:1.00 NH1 A:ARG534 2.7 0.5 1.0 NZ A:LYS538 3.4 0.3 1.0 CZ A:ARG534 3.8 0.5 1.0 CE A:LYS538 4.0 98.3 1.0 NH2 A:ARG534 4.3 1.0 1.0 NE A:ARG534 4.7 0.6 1.0 CG A:ARG534 4.8 0.7 1.0 CB A:ARG534 4.8 82.8 1.0 O A:HOH780 4.8 83.0 1.0 CD A:ARG534 5.0 0.3 1.0

I.Zueva, J.Dias, S.Lushchekina, V.Semenov, M.Mukhamedyarov, T.Pashirova, V.Babaev, F.Nachon, N.Petrova, L.Nurullin, L.Zakharova, V.Ilyin, P.Masson, K.Petrov. New Evidence For Dual Binding Site Inhibitors of Acetylcholinesterase As Improved Drugs For Treatment of Alzheimer'S Disease. Neuropharmacology V. 155 131 2019.
ISSN: ESSN 1873-7064
PubMed: 31132435
DOI: 10.1016/J.NEUROPHARM.2019.05.025