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Chlorine in PDB 6g1w: Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide

Enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide

All present enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide, PDB code: 6g1w 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) 45.70 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.820, 106.810, 151.670, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 21.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide (pdb code 6g1w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide, PDB code: 6g1w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 6g1w

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Chlorine binding site 1 out of 7 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide


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 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:27.0
occ:0.84
 CL1 A:E0Z604 0.0 27.0 0.8
C08 A:E0Z604 1.8 26.0 0.8
C07 A:E0Z604 2.7 23.7 0.8
C09 A:E0Z604 2.8 30.4 0.8
CE2 A:TRP432 3.3 26.8 1.0
CZ2 A:TRP432 3.4 28.6 1.0
NE1 A:TRP432 3.6 30.4 1.0
CE A:MET436 3.7 28.3 1.0
CD2 A:TRP432 3.7 30.8 1.0
CG2 A:ILE439 3.8 22.8 1.0
CD1 A:PHE330 3.9 32.4 1.0
CB A:PHE330 3.9 33.2 1.0
CH2 A:TRP432 3.9 32.5 1.0
C06 A:E0Z604 4.0 27.1 0.8
C10 A:E0Z604 4.0 28.1 0.8
CD1 A:TRP432 4.1 34.6 1.0
CG A:PHE330 4.1 35.0 1.0
CE3 A:TRP432 4.2 29.5 1.0
CG A:TRP432 4.2 33.9 1.0
CZ3 A:TRP432 4.3 30.1 1.0
CD1 A:ILE439 4.4 28.0 1.0
CE1 A:TYR442 4.4 28.1 1.0
CA A:PHE330 4.5 31.4 1.0
C11 A:E0Z604 4.5 27.1 0.8
CE1 A:PHE330 4.7 37.4 1.0
OH A:TYR442 4.8 30.3 1.0
CB A:ILE439 5.0 28.3 1.0
CE1 A:TYR334 5.0 32.5 1.0
SD A:MET436 5.0 28.6 1.0

Chlorine binding site 2 out of 7 in 6g1w

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Chlorine binding site 2 out of 7 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide


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 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:70.3
occ:1.00
 O A:HOH935 3.1 59.7 1.0
OH A:TYR134 3.7 38.7 1.0
CE1 A:TYR134 3.9 34.0 1.0
N A:LEU23 3.9 49.1 1.0
NZ A:LYS133 4.0 44.0 1.0
CE A:LYS133 4.2 40.7 1.0
CZ A:TYR134 4.2 37.1 1.0
CA A:VAL22 4.5 41.9 1.0
CD2 A:LEU23 4.6 45.5 1.0
O A:PRO21 4.7 42.3 1.0
CA A:LEU23 4.7 54.9 1.0
C A:VAL22 4.7 47.5 1.0
CG2 A:VAL453 4.9 40.0 1.0
CG1 A:VAL453 4.9 46.7 1.0

Chlorine binding site 3 out of 7 in 6g1w

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Chlorine binding site 3 out of 7 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide


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 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:55.5
occ:1.00
 O A:HOH954 3.6 39.5 1.0
O A:HOH1110 3.7 46.4 1.0
O A:HOH883 3.7 54.2 1.0
OG1 A:THR497 3.8 44.0 1.0
N A:THR497 3.8 33.5 1.0
O A:HOH726 4.1 41.8 1.0
CG2 A:THR412 4.1 38.1 1.0
CA A:THR496 4.2 38.5 1.0
CB A:THR496 4.3 41.0 1.0
O A:HOH820 4.3 29.6 1.0
O A:THR412 4.4 30.7 1.0
CB A:THR497 4.4 44.8 1.0
C A:THR496 4.6 37.3 1.0
CG2 A:THR496 4.6 39.0 1.0
O A:HOH1016 4.7 28.9 1.0
CA A:THR497 4.8 38.7 1.0
O A:HOH1142 4.9 51.0 1.0

Chlorine binding site 4 out of 7 in 6g1w

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Chlorine binding site 4 out of 7 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide


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 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:67.0
occ:1.00
 O A:TRP435 3.9 29.1 1.0
NZ A:LYS325 4.1 47.8 1.0
O A:HOH755 4.1 47.9 1.0
OD1 A:ASP389 4.2 37.2 1.0
OD1 A:ASP326 4.2 33.3 1.0
O A:HOH960 4.3 49.0 1.0
O A:HOH896 4.4 31.6 1.0
CA A:GLY437 4.5 32.0 1.0
O A:GLU434 4.6 36.0 1.0
CG A:ASP389 4.6 36.4 1.0
OD2 A:ASP326 4.6 31.2 1.0
OD2 A:ASP389 4.6 40.2 1.0
C A:TRP435 4.6 33.5 1.0
CG A:ASP326 4.6 30.0 1.0
N A:GLY437 4.7 28.8 1.0
O A:HOH814 4.7 52.0 1.0
O A:HOH1029 4.8 47.7 1.0
NH2 A:ARG388 4.8 33.1 1.0
CE A:LYS325 4.9 52.6 1.0
CA A:TRP435 4.9 31.8 1.0

Chlorine binding site 5 out of 7 in 6g1w

Go back to Chlorine Binding Sites List in 6g1w
Chlorine binding site 5 out of 7 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide


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 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl604

b:27.2
occ:0.88
 CL1 B:E0Z604 0.0 27.2 0.9
C08 B:E0Z604 1.8 28.1 0.9
C09 B:E0Z604 2.7 31.4 0.9
C07 B:E0Z604 2.8 23.4 0.9
CE2 B:TRP432 3.3 30.0 1.0
CZ2 B:TRP432 3.4 31.6 1.0
NE1 B:TRP432 3.5 30.5 1.0
CD2 B:TRP432 3.7 29.2 1.0
CB B:PHE330 3.8 33.8 1.0
CE B:MET436 3.8 29.7 1.0
CG2 B:ILE439 3.8 18.8 1.0
CD1 B:PHE330 3.9 35.2 1.0
CH2 B:TRP432 4.0 30.6 1.0
C10 B:E0Z604 4.0 27.7 0.9
CD1 B:TRP432 4.0 30.2 1.0
C06 B:E0Z604 4.1 26.1 0.9
CG B:PHE330 4.1 32.6 1.0
CG B:TRP432 4.2 31.9 1.0
CE3 B:TRP432 4.3 28.8 1.0
CZ3 B:TRP432 4.4 27.6 1.0
CE1 B:TYR442 4.4 26.3 1.0
CD1 B:ILE439 4.5 27.4 1.0
CA B:PHE330 4.6 30.4 1.0
C11 B:E0Z604 4.6 27.7 0.9
OH B:TYR442 4.8 30.1 1.0
CE1 B:PHE330 4.9 31.1 1.0
CE1 B:TYR334 5.0 32.1 1.0
CB B:ILE439 5.0 28.8 1.0

Chlorine binding site 6 out of 7 in 6g1w

Go back to Chlorine Binding Sites List in 6g1w
Chlorine binding site 6 out of 7 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide


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 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:53.4
occ:1.00
 O B:HOH1045 2.4 50.3 1.0
O B:HOH1018 3.3 42.7 1.0
N B:THR497 3.4 34.7 1.0
OG1 B:THR497 3.5 39.4 1.0
O B:HOH1121 3.7 40.3 1.0
O B:HOH1151 3.8 58.4 1.0
CA B:THR496 3.9 32.7 1.0
CG2 B:THR412 3.9 31.8 1.0
CB B:THR496 4.0 36.2 1.0
CB B:THR497 4.0 40.0 1.0
C B:THR496 4.1 30.8 1.0
O B:HOH911 4.2 48.6 1.0
CA B:THR497 4.3 35.3 1.0
O B:THR412 4.3 31.0 1.0
O B:HOH835 4.4 29.8 1.0
O B:HOH811 4.4 43.2 1.0
O B:HOH1161 4.5 49.0 1.0
CG2 B:THR496 4.5 36.8 1.0
O B:HOH866 4.8 28.3 1.0
O B:PHE495 5.0 31.9 1.0

Chlorine binding site 7 out of 7 in 6g1w

Go back to Chlorine Binding Sites List in 6g1w
Chlorine binding site 7 out of 7 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide


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 Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[2-(6-Chloro-1,2,3,4-Tetrahydroacridin-9-Ylamino) Ethyl]-1H-1,2,3-Triazol-4-Yl}-N-[4-(Hydroxy)-3- Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl606

b:69.9
occ:1.00
 OH B:TYR134 3.6 38.7 1.0
CE1 B:TYR134 3.8 33.0 1.0
NZ B:LYS133 3.8 39.1 1.0
N B:LEU23 3.9 44.0 1.0
CE B:LYS133 4.0 39.2 1.0
CZ B:TYR134 4.2 35.5 1.0
O B:HOH990 4.3 56.5 1.0
CA B:VAL22 4.5 38.9 1.0
CD2 B:LEU23 4.6 44.8 1.0
CG2 B:VAL453 4.6 34.4 1.0
CA B:LEU23 4.7 49.0 1.0
C B:VAL22 4.7 43.4 1.0
O B:PRO21 4.9 44.3 1.0
CG1 B:VAL453 4.9 38.2 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 23:40:37 2024

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