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Chlorine in PDB 7ais: Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide

Enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide

All present enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide, PDB code: 7ais 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) 46.16 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.899, 106.755, 150.707, 90, 90, 90
R / Rfree (%) 18.7 / 20.9

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 7ais

Go back to Chlorine Binding Sites List in 7ais
Chlorine binding site 1 out of 4 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide


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 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:26.1
occ:1.00
 CL1 A:8UH601 0.0 26.1 1.0
CAB A:8UH601 1.7 26.8 1.0
CAC A:8UH601 2.7 27.0 1.0
CAA A:8UH601 2.7 22.6 1.0
CE2 A:TRP432 3.3 25.1 1.0
CZ2 A:TRP432 3.6 27.1 1.0
NE1 A:TRP432 3.6 26.0 1.0
CD2 A:TRP432 3.6 29.0 1.0
CG2 A:ILE439 3.7 22.6 1.0
CE A:MET436 3.7 25.9 1.0
CB A:PHE330 3.9 27.8 1.0
CAD A:8UH601 4.0 27.8 1.0
CAF A:8UH601 4.0 25.7 1.0
CD1 A:TRP432 4.0 30.2 1.0
CH2 A:TRP432 4.1 25.8 1.0
CG A:TRP432 4.1 28.2 1.0
CE3 A:TRP432 4.1 25.9 1.0
CD1 A:PHE330 4.2 26.9 1.0
CD1 A:ILE439 4.3 25.5 1.0
CG A:PHE330 4.3 25.6 1.0
CZ3 A:TRP432 4.3 26.1 1.0
CE1 A:TYR442 4.4 27.0 1.0
CA A:PHE330 4.4 25.7 1.0
CAE A:8UH601 4.5 25.3 1.0
OH A:TYR442 4.8 29.0 1.0
SD A:MET436 4.8 26.1 1.0
CB A:ILE439 4.9 26.2 1.0
CG1 A:ILE439 5.0 27.5 1.0
CE1 A:TYR334 5.0 27.9 1.0

Chlorine binding site 2 out of 4 in 7ais

Go back to Chlorine Binding Sites List in 7ais
Chlorine binding site 2 out of 4 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide


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 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:30.0
occ:1.00
 O A:TRP435 3.9 24.9 1.0
O A:HOH925 4.1 44.2 1.0
O A:HOH921 4.2 44.9 1.0
O A:HOH893 4.2 40.9 1.0
NZ A:LYS325 4.2 37.2 1.0
O A:GLU434 4.3 31.3 1.0
OD1 A:ASP389 4.4 32.4 1.0
OD1 A:ASP326 4.4 32.3 1.0
CA A:GLY437 4.5 29.3 1.0
O A:HOH876 4.6 30.7 1.0
O A:HOH971 4.6 30.0 1.0
C A:TRP435 4.6 26.5 1.0
O A:HOH1102 4.7 46.5 1.0
N A:GLY437 4.7 25.4 1.0
NH2 A:ARG388 4.8 31.7 1.0
OD2 A:ASP326 4.8 26.9 1.0
CA A:TRP435 4.8 28.6 1.0
CG A:ASP326 4.8 30.8 1.0
CG A:ASP389 4.9 33.5 1.0
OD2 A:ASP389 4.9 36.0 1.0
CE A:LYS325 5.0 44.7 1.0

Chlorine binding site 3 out of 4 in 7ais

Go back to Chlorine Binding Sites List in 7ais
Chlorine binding site 3 out of 4 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide


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 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:30.0
occ:1.00
 O A:HOH1195 3.3 47.6 1.0
N A:THR497 3.4 32.3 1.0
OG1 A:THR497 3.6 38.8 1.0
O A:HOH1026 3.7 40.8 1.0
CG2 A:THR412 3.8 32.6 1.0
CA A:THR496 3.9 31.7 1.0
CB A:THR496 4.0 32.3 1.0
O A:HOH758 4.0 31.1 1.0
O A:THR412 4.1 30.4 1.0
O A:HOH739 4.1 45.8 1.0
CB A:THR497 4.2 38.6 1.0
C A:THR496 4.2 31.1 1.0
CA A:THR497 4.4 37.2 1.0
CG2 A:THR496 4.5 33.0 1.0
O A:HOH873 4.5 30.5 1.0
O A:PHE495 4.9 30.6 1.0
C A:THR412 4.9 29.3 1.0

Chlorine binding site 4 out of 4 in 7ais

Go back to Chlorine Binding Sites List in 7ais
Chlorine binding site 4 out of 4 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide


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 6-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Hexanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:25.8
occ:1.00
 CL1 B:8UH601 0.0 25.8 1.0
CAB B:8UH601 1.8 25.4 1.0
CAC B:8UH601 2.7 26.0 1.0
CAA B:8UH601 2.7 23.1 1.0
CE2 B:TRP432 3.3 25.0 1.0
NE1 B:TRP432 3.5 25.9 1.0
CZ2 B:TRP432 3.5 25.4 1.0
CD2 B:TRP432 3.6 26.5 1.0
CE B:MET436 3.6 25.1 1.0
CG2 B:ILE439 3.7 21.3 1.0
CB B:PHE330 3.9 25.1 1.0
CD1 B:TRP432 4.0 26.5 1.0
CAD B:8UH601 4.0 24.2 1.0
CAF B:8UH601 4.0 25.9 1.0
CG B:TRP432 4.1 28.3 1.0
CH2 B:TRP432 4.1 25.8 1.0
CD1 B:PHE330 4.1 28.2 1.0
CE3 B:TRP432 4.2 26.6 1.0
CD1 B:ILE439 4.2 25.6 1.0
CG B:PHE330 4.3 25.0 1.0
CA B:PHE330 4.4 24.8 1.0
CZ3 B:TRP432 4.4 28.2 1.0
CE1 B:TYR442 4.4 24.8 1.0
CAE B:8UH601 4.5 24.0 1.0
SD B:MET436 4.7 24.2 1.0
CB B:ILE439 4.8 22.2 1.0
OH B:TYR442 4.8 28.0 1.0
CG1 B:ILE439 5.0 23.0 1.0

Reference:

E.Vienna, N.Coquelle, M.Cieslikiewicz-Boutet, M.Bartolini, A.De Simone, M.Ricchini, M.Rendina, O.Firuzi, B.Perez, L.Saso, V.Andrisano, F.Nachon, X.Brazzolotto, L.Jean, J.P.Colletier, P.Y.Renard, D.Munoz-Torero. Overcoming the Ache Over Bche Selectivity of Huprine Derivatives in A Novel Class of Multi Target Anti-Alzheimer Compounds To Be Published.
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