Atomistry » Chlorine » PDB 7a8p-7aj4 » 7aiu
Atomistry »
  Chlorine »
    PDB 7a8p-7aj4 »
      7aiu »

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

Go back to Chlorine Binding Sites List in 7aiu
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

Go back to Chlorine Binding Sites List in 7aiu
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

Go back to Chlorine Binding Sites List in 7aiu
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

Go back to Chlorine Binding Sites List in 7aiu
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

Go back to Chlorine Binding Sites List in 7aiu
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

Go back to Chlorine Binding Sites List in 7aiu
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.
Page generated: Mon Jul 29 18:29:22 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy