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Chlorine in PDB 2c5g: Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine

Enzymatic activity of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine

All present enzymatic activity of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine:
3.1.1.7;

Protein crystallography data

The structure of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine, PDB code: 2c5g was solved by J.P.Colletier, D.Fournier, H.M.Greenblatt, J.L.Sussman, G.Zaccai, I.Silman, M.Weik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.87 / 1.95
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.520, 112.520, 137.370, 90.00, 90.00, 120.00
R / Rfree (%) 16 / 18.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine (pdb code 2c5g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine, PDB code: 2c5g:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 2c5g

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Chlorine binding site 1 out of 7 in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1537

b:57.2
occ:1.00
 O A:HOH2117 2.8 66.9 1.0
O A:HOH2601 2.8 73.9 1.0
O A:HOH2641 2.9 56.3 1.0
N A:LEU23 3.4 36.1 1.0
CE1 A:TYR134 3.7 33.5 1.0
O A:HOH3166 3.8 80.4 1.0
CA A:VAL22 4.0 34.0 1.0
CD2 A:LEU23 4.1 39.1 1.0
OH A:TYR134 4.1 39.4 1.0
NZ A:LYS133 4.2 31.6 1.0
C A:VAL22 4.2 34.6 1.0
CA A:LEU23 4.2 38.0 1.0
CE A:LYS133 4.2 31.7 1.0
O A:HOH2125 4.3 58.8 1.0
CZ A:TYR134 4.4 35.0 1.0
O A:HOH2062 4.4 60.5 1.0
CG A:LEU23 4.5 37.9 1.0
CG2 A:VAL453 4.6 37.0 1.0
CD1 A:TYR134 4.7 33.5 1.0
O A:HOH2598 4.7 74.6 1.0
O A:PRO21 4.7 34.8 1.0
N A:VAL22 4.8 34.6 1.0
CG2 A:VAL22 4.9 30.5 1.0
O A:HOH3169 4.9 90.9 1.0
CB A:VAL22 5.0 33.3 1.0
CB A:LEU23 5.0 37.4 1.0

Chlorine binding site 2 out of 7 in 2c5g

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Chlorine binding site 2 out of 7 in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1539

b:83.4
occ:1.00
 O A:HOH2391 3.1 59.0 1.0
O A:HOH2898 3.7 98.7 1.0
O A:HOH2901 3.8 44.5 1.0
O A:LEU282 4.1 24.8 1.0
O A:PRO283 4.1 25.2 1.0
C A:PHE284 4.1 24.1 1.0
N A:ASP285 4.3 23.8 1.0
O A:HOH2895 4.3 49.1 1.0
O A:HOH2899 4.3 75.6 1.0
O A:PHE284 4.4 21.9 1.0
CA A:PHE284 4.4 25.2 1.0
C A:PRO283 4.4 26.3 1.0
N A:PHE284 4.6 23.9 1.0
CA A:ASP285 4.8 23.5 1.0

Chlorine binding site 3 out of 7 in 2c5g

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Chlorine binding site 3 out of 7 in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1540

b:66.8
occ:1.00
 O A:HOH2455 2.9 60.9 1.0
O A:HOH2905 3.0 45.6 1.0
O A:HOH2904 3.1 31.9 1.0
O A:GLY335 3.3 33.4 1.0
O A:SER286 3.6 23.0 1.0
CA A:GLY335 3.6 30.5 1.0
O A:HOH2971 3.8 73.3 1.0
C A:GLY335 3.9 29.9 1.0
CG2 A:ILE287 3.9 18.5 1.0
OD1 A:ASP285 4.4 25.1 1.0
O A:HOH2909 4.5 60.2 1.0
O A:HOH2444 4.5 47.9 1.0
C A:SER286 4.5 23.1 1.0
O A:HOH2969 4.7 75.0 1.0
CD1 A:LEU358 4.9 26.6 1.0
N A:GLY335 4.9 28.7 1.0

Chlorine binding site 4 out of 7 in 2c5g

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Chlorine binding site 4 out of 7 in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1541

b:69.2
occ:1.00
 O A:HOH2725 2.5 53.9 1.0
O A:HOH3102 2.7 28.6 1.0
O A:HOH2708 2.7 75.8 1.0
O A:HOH3337 3.1 55.1 1.0
O A:HOH3357 3.1 37.4 1.0
OD1 A:ASN525 3.3 27.6 1.0
OD1 A:ASN409 4.1 33.1 1.0
O A:MET405 4.3 21.6 1.0
C A:MET405 4.3 21.1 1.0
CG A:ASN525 4.3 25.3 1.0
CB A:MET405 4.3 22.4 1.0
N A:HIS406 4.3 21.9 1.0
CB A:CYS521 4.3 22.6 1.0
CA A:HIS406 4.4 22.7 1.0
CB A:ASN525 4.5 23.4 1.0
O A:HOH2599 4.6 53.3 1.0
O A:HOH3351 4.7 62.3 1.0
O A:CYS521 4.7 21.8 1.0
O A:HOH3276 4.8 49.9 1.0
CG A:ASN409 4.8 30.8 1.0
C A:CYS521 4.9 22.2 1.0
O A:HOH3315 4.9 23.7 1.0
CA A:MET405 5.0 20.8 1.0
CB A:HIS406 5.0 24.0 1.0

Chlorine binding site 5 out of 7 in 2c5g

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Chlorine binding site 5 out of 7 in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1542

b:67.4
occ:1.00
 O A:HOH3154 2.7 39.5 1.0
N A:VAL431 3.0 28.4 1.0
O A:HOH3157 3.1 33.4 1.0
O A:HOH2165 3.2 54.6 1.0
CD1 A:LEU430 3.3 28.3 0.5
CA A:LEU430 3.3 31.4 0.5
CA A:LEU430 3.3 29.8 0.5
CG2 A:VAL431 3.5 29.8 1.0
CD2 A:LEU430 3.5 34.4 0.5
O A:HOH2395 3.6 41.2 1.0
C A:LEU430 3.6 30.5 0.5
C A:LEU430 3.6 29.5 0.5
O A:ASN429 3.7 31.6 1.0
O A:HOH3156 3.8 35.8 1.0
CG1 A:VAL431 3.8 30.5 1.0
CB A:VAL431 4.0 29.1 1.0
CA A:VAL431 4.1 28.0 1.0
CG A:LEU430 4.1 28.6 0.5
CE2 A:TYR442 4.1 25.0 1.0
CB A:LEU430 4.2 33.0 0.5
O A:HOH3181 4.2 69.2 1.0
CB A:LEU430 4.2 29.6 0.5
N A:LEU430 4.2 31.1 0.5
N A:LEU430 4.2 30.2 0.5
C A:ASN429 4.3 31.4 1.0
CG A:LEU430 4.5 34.5 0.5
O A:HOH2164 4.5 84.3 1.0
N A:TRP432 4.8 25.9 1.0
O A:LEU430 4.8 30.5 0.5
O A:LEU430 4.8 29.6 0.5
CD1 A:TRP432 4.8 22.1 1.0
OH A:TYR442 4.9 24.4 1.0
CD2 A:TYR442 4.9 24.9 1.0
CZ A:TYR442 4.9 24.4 1.0
C A:VAL431 5.0 27.6 1.0

Chlorine binding site 6 out of 7 in 2c5g

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Chlorine binding site 6 out of 7 in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1543

b:82.8
occ:1.00
 O A:HOH3147 2.8 82.1 1.0
O A:HOH2520 2.9 86.1 1.0
O A:HOH2636 3.4 81.6 1.0
O A:TRP432 3.4 24.9 1.0
O A:HOH3143 3.8 30.8 1.0
O A:LEU430 3.9 29.6 0.5
O A:LEU430 3.9 30.5 0.5
O A:VAL431 4.0 26.5 1.0
C A:TRP432 4.0 24.1 1.0
C A:VAL431 4.2 27.6 1.0
CA A:PRO433 4.3 23.7 1.0
NH2 A:ARG426 4.4 29.1 1.0
N A:PRO433 4.5 23.3 1.0
O A:HOH3137 4.5 46.9 1.0
O A:HOH2521 4.5 48.4 1.0
O A:HOH3139 4.7 43.5 1.0
CA A:VAL431 4.7 28.0 1.0
N A:TRP432 4.7 25.9 1.0
O A:HOH2635 4.8 75.5 1.0
C A:PRO433 4.9 25.3 1.0
C A:LEU430 4.9 29.5 0.5
N A:GLU434 4.9 24.4 0.5
C A:LEU430 4.9 30.5 0.5
N A:GLU434 4.9 24.4 0.5
OE2 A:GLU434 4.9 37.2 0.5

Chlorine binding site 7 out of 7 in 2c5g

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Chlorine binding site 7 out of 7 in the Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Torpedo Californica Acetylcholinesterase in Complex with 20MM Thiocholine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1544

b:77.3
occ:1.00
 O A:HOH2850 2.6 49.4 1.0
O A:HOH2410 2.8 69.9 1.0
OD2 A:ASP259 3.0 35.6 1.0
O A:HOH2821 3.5 46.7 1.0
N A:ASP259 3.5 35.9 1.0
C A:SER258 3.6 35.6 1.0
CA A:SER258 3.9 37.1 1.0
O A:LEU256 3.9 39.4 1.0
O A:HOH2388 4.0 57.6 1.0
NH1 A:ARG242 4.0 32.9 1.0
O A:SER258 4.0 37.1 1.0
CA A:ASP259 4.1 36.5 1.0
CG A:ASP259 4.1 35.0 1.0
N A:SER258 4.2 38.4 1.0
O A:HOH2856 4.4 44.6 1.0
O A:HOH2848 4.5 80.7 1.0
CB A:ASP259 4.7 34.0 1.0
CG2 A:VAL246 4.7 27.1 1.0
C A:ASN257 4.8 40.4 1.0
C A:LEU256 4.8 39.3 1.0
CD2 A:LEU262 4.9 27.3 1.0
O A:HOH2411 4.9 37.8 1.0
O A:HOH2857 5.0 67.9 1.0
O A:ASN257 5.0 40.8 1.0

Reference:

J.P.Colletier, D.Fournier, H.M.Greenblatt, J.Stojan, J.L.Sussman, G.Zaccai, I.Silman, M.Weik. Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase. Embo J. V. 25 2746 2006.
ISSN: ISSN 0261-4189
PubMed: 16763558
DOI: 10.1038/SJ.EMBOJ.7601175
Page generated: Sat Jul 20 06:09:40 2024

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