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Chlorine in PDB 6g1v: Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium

Enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium

All present enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium, PDB code: 6g1v was solved by N.Coquelle, J.P.Colletier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.03 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.740, 106.440, 150.680, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 21.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium (pdb code 6g1v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium, PDB code: 6g1v:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6g1v

Go back to Chlorine Binding Sites List in 6g1v
Chlorine binding site 1 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium


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 Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:29.4
occ:1.00
 CLA A:E1N604 0.0 29.4 1.0
CAE A:E1N604 1.8 28.7 1.0
CAD A:E1N604 2.7 26.0 1.0
CAF A:E1N604 2.8 27.5 1.0
CE2 A:TRP432 3.3 26.5 1.0
CZ2 A:TRP432 3.4 24.3 1.0
NE1 A:TRP432 3.6 28.1 1.0
CD2 A:TRP432 3.7 27.5 1.0
CE A:MET436 3.8 26.4 1.0
CH2 A:TRP432 3.8 28.1 1.0
CD1 A:PHE330 3.8 24.2 1.0
CAC A:E1N604 4.0 26.9 1.0
CAA A:E1N604 4.1 26.0 1.0
CB A:PHE330 4.1 26.9 1.0
CE3 A:TRP432 4.1 25.8 1.0
CG A:PHE330 4.2 26.3 1.0
CZ3 A:TRP432 4.2 25.7 1.0
CD1 A:TRP432 4.2 27.9 1.0
CG A:TRP432 4.3 27.5 1.0
CG2 A:ILE439 4.3 20.9 1.0
CA A:PHE330 4.4 25.9 1.0
CE1 A:TYR334 4.5 25.3 1.0
CAB A:E1N604 4.6 27.2 1.0
CE1 A:PHE330 4.6 25.6 1.0
CD2 A:LEU333 4.7 24.8 1.0
CD1 A:ILE439 4.7 25.4 1.0
CE1 A:TYR442 4.8 26.7 1.0
SD A:MET436 4.9 26.1 1.0
OH A:TYR442 5.0 26.6 1.0

Chlorine binding site 2 out of 6 in 6g1v

Go back to Chlorine Binding Sites List in 6g1v
Chlorine binding site 2 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium


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 Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:59.9
occ:1.00
 O A:TRP435 3.8 25.0 1.0
O A:HOH842 3.8 46.2 1.0
OD1 A:ASP389 4.0 30.9 1.0
OD1 A:ASP326 4.0 28.1 1.0
O A:HOH825 4.1 27.6 1.0
O A:HOH927 4.3 43.7 1.0
NZ A:LYS325 4.4 49.9 1.0
CG A:ASP326 4.5 30.0 1.0
OD2 A:ASP326 4.5 26.9 1.0
CG A:ASP389 4.5 33.5 1.0
CA A:GLY437 4.5 30.0 1.0
OD2 A:ASP389 4.6 37.1 1.0
O A:HOH1089 4.6 43.0 1.0
C A:TRP435 4.7 29.2 1.0
O A:GLU434 4.7 28.4 1.0
NH2 A:ARG388 4.8 29.3 1.0
N A:GLY437 4.8 27.2 1.0
O A:HOH1173 5.0 58.1 1.0

Chlorine binding site 3 out of 6 in 6g1v

Go back to Chlorine Binding Sites List in 6g1v
Chlorine binding site 3 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium


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 Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:54.8
occ:1.00
 O A:HOH1121 2.4 57.6 1.0
O A:HOH1213 3.4 40.9 1.0
N A:THR497 3.5 33.2 1.0
O A:HOH1017 3.6 37.6 1.0
OG1 A:THR497 3.8 36.2 1.0
CA A:THR496 3.9 31.2 1.0
CB A:THR496 3.9 35.5 1.0
O A:HOH806 3.9 44.6 1.0
O A:HOH1217 4.0 55.5 1.0
CG2 A:THR412 4.1 33.6 1.0
O A:HOH747 4.2 37.5 1.0
C A:THR496 4.2 29.4 1.0
CB A:THR497 4.2 39.2 1.0
O A:HOH812 4.3 31.5 1.0
CG2 A:THR496 4.3 35.0 1.0
O A:THR412 4.4 28.9 1.0
O A:HOH1249 4.5 53.4 1.0
CA A:THR497 4.5 37.2 1.0
O A:HOH871 4.7 26.3 1.0
O A:HOH1196 4.9 42.0 1.0
O A:PHE495 4.9 30.1 1.0

Chlorine binding site 4 out of 6 in 6g1v

Go back to Chlorine Binding Sites List in 6g1v
Chlorine binding site 4 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium


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 Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:58.0
occ:1.00
 O A:HOH1137 2.3 71.5 1.0
O A:HOH1023 3.9 35.2 1.0
CE3 A:TRP58 3.9 33.0 1.0
O A:SER55 4.1 37.6 1.0
CZ3 A:TRP58 4.4 31.9 1.0
O A:VAL57 4.4 31.9 1.0
CD1 A:TRP54 4.4 31.5 1.0
CA A:TRP58 4.5 31.0 1.0
CD2 A:TRP58 4.7 28.6 1.0
CB A:TRP54 4.7 33.7 1.0
C A:VAL57 4.7 34.7 1.0
CG A:TRP54 4.7 33.4 1.0
N A:TRP58 4.7 30.8 1.0
CB A:TRP58 5.0 29.8 1.0

Chlorine binding site 5 out of 6 in 6g1v

Go back to Chlorine Binding Sites List in 6g1v
Chlorine binding site 5 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium


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 Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl604

b:26.0
occ:1.00
 CLA B:E1N604 0.0 26.0 1.0
CAE B:E1N604 1.8 27.1 1.0
CAD B:E1N604 2.7 23.5 1.0
CAF B:E1N604 2.8 25.2 1.0
CE2 B:TRP432 3.3 25.2 1.0
CZ2 B:TRP432 3.3 24.1 1.0
NE1 B:TRP432 3.6 26.2 1.0
CD2 B:TRP432 3.7 23.4 1.0
CE B:MET436 3.8 23.5 1.0
CH2 B:TRP432 3.8 23.4 1.0
CD1 B:PHE330 3.8 29.2 1.0
CB B:PHE330 4.0 24.0 1.0
CAC B:E1N604 4.0 26.3 1.0
CAA B:E1N604 4.1 24.9 1.0
CE3 B:TRP432 4.1 22.8 1.0
CZ3 B:TRP432 4.1 26.1 1.0
CG B:PHE330 4.1 22.4 1.0
CD1 B:TRP432 4.2 25.8 1.0
CG B:TRP432 4.3 26.7 1.0
CG2 B:ILE439 4.4 21.6 1.0
CA B:PHE330 4.4 22.5 1.0
CE1 B:TYR334 4.4 24.3 1.0
CAB B:E1N604 4.6 24.6 1.0
CE1 B:PHE330 4.6 25.6 1.0
CD2 B:LEU333 4.6 25.4 1.0
CD1 B:ILE439 4.7 26.2 1.0
SD B:MET436 4.9 23.0 1.0
CE1 B:TYR442 4.9 23.7 1.0

Chlorine binding site 6 out of 6 in 6g1v

Go back to Chlorine Binding Sites List in 6g1v
Chlorine binding site 6 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium


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 Torpedo Californica Acetylcholinesterase in Complex with 12-Amino-3-Chloro-6,7,10,11-Tetrahydro-5,9-Dimethyl-7, 11-Methanocycloocta[B]Quinolin-5-Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:57.6
occ:1.00
 O B:HOH892 3.6 38.9 1.0
O B:TRP435 3.6 25.7 1.0
OD1 B:ASP389 4.1 28.7 1.0
O B:HOH772 4.2 44.9 1.0
O B:HOH862 4.3 29.8 1.0
O B:GLU434 4.4 28.0 1.0
C B:TRP435 4.4 28.3 1.0
CA B:GLY437 4.4 25.0 1.0
OD1 B:ASP326 4.5 27.2 1.0
OD2 B:ASP389 4.6 35.2 1.0
CG B:ASP389 4.6 30.9 1.0
OD2 B:ASP326 4.7 22.4 1.0
NH2 B:ARG388 4.7 27.1 1.0
N B:GLY437 4.7 22.8 1.0
CA B:TRP435 4.7 28.1 1.0
CG B:ASP326 4.8 28.8 1.0
NZ B:LYS325 4.8 34.7 1.0
O B:HOH1038 5.0 39.8 1.0

Reference:

C.Galdeano, N.Coquelle, M.Cieslikiewicz-Bouet, M.Bartolini, B.Perez, M.V.Clos, I.Silman, L.Jean, J.P.Colletier, P.Y.Renard, D.Munoz-Torrero. Increasing Polarity in Tacrine and Huprine Derivatives: Potent Anticholinesterase Agents For the Treatment of Myasthenia Gravis. Molecules V. 23 2018.
ISSN: ESSN 1420-3049
PubMed: 29534488
DOI: 10.3390/MOLECULES23030634
Page generated: Sat Jul 27 23:40:38 2024

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