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Chlorine in PDB 7aiu: Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide

Enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide

All present enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide, PDB code: 7aiu 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) 45.81 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.9, 105.67, 150.72, 90, 90, 90
R / Rfree (%) 20.1 / 24.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide (pdb code 7aiu). 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 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide, PDB code: 7aiu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7aiu

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Chlorine binding site 1 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide


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 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:32.5
occ:1.00
 CL1 A:8UQ606 0.0 32.5 1.0
CAB A:8UQ606 1.8 28.8 1.0
CAC A:8UQ606 2.7 29.4 1.0
CAA A:8UQ606 2.7 21.5 1.0
CE2 A:TRP432 3.3 33.8 1.0
NE1 A:TRP432 3.5 30.5 1.0
CD2 A:TRP432 3.6 36.1 1.0
CZ2 A:TRP432 3.6 30.0 1.0
CE A:MET436 3.6 27.0 1.0
CG2 A:ILE439 3.6 26.8 1.0
CD1 A:TRP432 3.9 38.7 1.0
CB A:PHE330 3.9 28.3 1.0
CG A:TRP432 3.9 33.6 1.0
CAD A:8UQ606 4.0 26.7 1.0
CAF A:8UQ606 4.0 27.2 1.0
CD1 A:ILE439 4.1 28.9 1.0
CH2 A:TRP432 4.1 31.0 1.0
CE3 A:TRP432 4.2 33.5 1.0
CD1 A:PHE330 4.3 26.7 1.0
CG A:PHE330 4.3 30.3 1.0
CE1 A:TYR442 4.4 29.4 1.0
CZ3 A:TRP432 4.4 29.3 1.0
CA A:PHE330 4.5 31.6 1.0
CAE A:8UQ606 4.6 28.4 1.0
OH A:TYR442 4.7 29.9 1.0
SD A:MET436 4.8 31.3 1.0
CB A:ILE439 4.8 31.5 1.0
CG1 A:ILE439 4.9 34.4 1.0
CZ A:TYR442 4.9 29.6 1.0
CB A:TRP432 4.9 32.8 1.0

Chlorine binding site 2 out of 6 in 7aiu

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Chlorine binding site 2 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide


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 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:69.0
occ:1.00
 N A:LEU23 3.5 50.4 1.0
NZ A:LYS133 3.7 44.0 1.0
CE1 A:TYR134 3.9 38.9 1.0
OH A:TYR134 3.9 42.9 1.0
CE A:LYS133 4.0 40.3 1.0
CA A:LEU23 4.2 51.5 1.0
CA A:VAL22 4.3 42.5 1.0
C A:VAL22 4.4 46.1 1.0
O A:PRO21 4.4 47.1 1.0
CZ A:TYR134 4.4 40.7 1.0
O A:LEU23 4.8 62.2 1.0
C A:PRO21 4.9 43.9 1.0
CD2 A:LEU23 4.9 46.0 1.0
N A:VAL22 4.9 42.4 1.0
CG2 A:VAL453 5.0 41.8 1.0
C A:LEU23 5.0 58.8 1.0

Chlorine binding site 3 out of 6 in 7aiu

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Chlorine binding site 3 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide


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 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:49.7
occ:1.00
 OG1 A:THR497 3.5 43.3 1.0
N A:THR497 3.7 38.7 1.0
O A:HOH889 3.8 38.0 1.0
CG2 A:THR412 4.1 38.8 1.0
O A:THR412 4.2 35.2 1.0
O A:HOH917 4.2 43.7 1.0
CB A:THR497 4.2 44.5 1.0
CA A:THR496 4.3 33.7 1.0
CB A:THR496 4.3 36.7 1.0
O A:HOH834 4.3 33.3 1.0
C A:THR496 4.5 36.1 1.0
CA A:THR497 4.6 42.2 1.0
CG2 A:THR496 4.8 37.3 1.0

Chlorine binding site 4 out of 6 in 7aiu

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Chlorine binding site 4 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide


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 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:31.1
occ:0.41
 CL1 B:8UQ605 0.0 31.1 0.4
CL1 B:8UQ605 0.1 30.9 0.6
CAB B:8UQ605 1.7 34.4 0.4
CAB B:8UQ605 1.7 34.4 0.6
CAA B:8UQ605 2.7 29.9 0.4
CAA B:8UQ605 2.7 29.8 0.6
CAC B:8UQ605 2.7 32.8 0.4
CAC B:8UQ605 2.7 32.7 0.6
CE2 B:TRP432 3.2 30.7 1.0
NE1 B:TRP432 3.4 30.4 1.0
CD2 B:TRP432 3.5 28.5 1.0
CZ2 B:TRP432 3.5 30.2 1.0
CG2 B:ILE439 3.6 23.3 1.0
CD1 B:TRP432 3.8 31.5 1.0
CE B:MET436 3.9 26.0 1.0
CG B:TRP432 3.9 34.9 1.0
CB B:PHE330 3.9 30.0 1.0
CAF B:8UQ605 4.0 32.3 0.4
CAD B:8UQ605 4.0 31.8 0.4
CAF B:8UQ605 4.0 32.3 0.6
CAD B:8UQ605 4.0 31.8 0.6
CH2 B:TRP432 4.1 33.1 1.0
CE3 B:TRP432 4.1 28.9 1.0
CD1 B:ILE439 4.2 27.4 1.0
CD1 B:PHE330 4.2 33.8 1.0
CE1 B:TYR442 4.3 26.7 1.0
CG B:PHE330 4.3 29.9 1.0
CZ3 B:TRP432 4.3 32.6 1.0
CA B:PHE330 4.5 29.9 1.0
CAE B:8UQ605 4.5 33.9 0.4
CAE B:8UQ605 4.6 34.0 0.6
SD B:MET436 4.7 29.7 1.0
OH B:TYR442 4.8 31.2 1.0
CB B:ILE439 4.8 25.4 1.0
CG1 B:ILE439 4.9 30.3 1.0
CB B:TRP432 4.9 30.7 1.0
CZ B:TYR442 4.9 31.8 1.0
NAN B:8UQ605 5.0 33.5 0.4

Chlorine binding site 5 out of 6 in 7aiu

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Chlorine binding site 5 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide


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 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:30.9
occ:0.59
 CL1 B:8UQ605 0.0 30.9 0.6
CL1 B:8UQ605 0.1 31.1 0.4
CAB B:8UQ605 1.7 34.4 0.4
CAB B:8UQ605 1.7 34.4 0.6
CAA B:8UQ605 2.7 29.9 0.4
CAC B:8UQ605 2.7 32.8 0.4
CAA B:8UQ605 2.7 29.8 0.6
CAC B:8UQ605 2.7 32.7 0.6
CE2 B:TRP432 3.2 30.7 1.0
NE1 B:TRP432 3.4 30.4 1.0
CZ2 B:TRP432 3.5 30.2 1.0
CD2 B:TRP432 3.5 28.5 1.0
CG2 B:ILE439 3.7 23.3 1.0
CE B:MET436 3.8 26.0 1.0
CD1 B:TRP432 3.9 31.5 1.0
CB B:PHE330 3.9 30.0 1.0
CG B:TRP432 3.9 34.9 1.0
CAF B:8UQ605 4.0 32.3 0.4
CAD B:8UQ605 4.0 31.8 0.4
CAF B:8UQ605 4.0 32.3 0.6
CAD B:8UQ605 4.0 31.8 0.6
CH2 B:TRP432 4.1 33.1 1.0
CE3 B:TRP432 4.1 28.9 1.0
CD1 B:PHE330 4.1 33.8 1.0
CD1 B:ILE439 4.2 27.4 1.0
CG B:PHE330 4.3 29.9 1.0
CZ3 B:TRP432 4.3 32.6 1.0
CE1 B:TYR442 4.4 26.7 1.0
CA B:PHE330 4.5 29.9 1.0
CAE B:8UQ605 4.5 33.9 0.4
CAE B:8UQ605 4.5 34.0 0.6
SD B:MET436 4.7 29.7 1.0
CB B:ILE439 4.8 25.4 1.0
OH B:TYR442 4.8 31.2 1.0
CG1 B:ILE439 4.9 30.3 1.0
CB B:TRP432 4.9 30.7 1.0
NAN B:8UQ605 5.0 33.5 0.4
NAN B:8UQ605 5.0 33.7 0.6

Chlorine binding site 6 out of 6 in 7aiu

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Chlorine binding site 6 out of 6 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide


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 8-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Octanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl608

b:61.3
occ:1.00
 N B:LEU23 3.7 44.1 1.0
CE1 B:TYR134 3.8 33.2 1.0
OH B:TYR134 3.8 37.0 1.0
NZ B:LYS133 3.9 35.6 1.0
CE B:LYS133 3.9 37.3 1.0
CA B:VAL22 4.2 40.1 1.0
CZ B:TYR134 4.3 35.0 1.0
C B:VAL22 4.5 42.4 1.0
CA B:LEU23 4.5 50.0 1.0
O B:PRO21 4.5 40.8 1.0
CD2 B:LEU23 4.6 41.0 1.0
CG B:LEU23 4.8 38.8 1.0
CG1 B:VAL453 4.8 37.5 1.0
N B:VAL22 4.9 42.9 1.0
CD1 B:TYR134 4.9 30.9 1.0
CG2 B:VAL453 4.9 34.0 1.0
C B:PRO21 5.0 40.7 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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