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Chlorine in PDB 2x8b: Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II

Enzymatic activity of Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II

All present enzymatic activity of Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II, PDB code: 2x8b was solved by E.Carletti, J.P.Colletier, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.26 / 2.95
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 151.310, 151.310, 247.240, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 25.3

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II (pdb code 2x8b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II, PDB code: 2x8b:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 2x8b

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Chlorine binding site 1 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


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 Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1549

b:94.9
occ:1.00
 NH1 A:ARG296 2.8 65.6 1.0
OE1 A:GLN369 3.7 0.4 1.0
CG A:PRO368 3.9 58.9 1.0
CZ A:ARG296 4.1 65.4 1.0
CG A:GLN369 4.2 0.9 1.0
CD A:GLN369 4.3 0.1 1.0
CB A:PRO368 4.3 59.7 1.0
O A:PRO368 4.7 60.0 1.0
CD A:ARG296 4.7 64.6 1.0
NE A:ARG296 4.9 64.9 1.0
NH2 A:ARG296 4.9 65.7 1.0
O A:PRO235 4.9 56.1 1.0

Chlorine binding site 2 out of 11 in 2x8b

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Chlorine binding site 2 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


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 Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1550

b:69.2
occ:1.00
 O A:HOH2098 3.0 62.7 1.0
N A:GLY242 3.6 74.0 1.0
N A:MET241 3.8 71.0 1.0
CB A:MET241 4.3 71.8 1.0
CA A:GLY242 4.4 75.1 1.0
CA A:MET241 4.4 71.3 1.0
C A:GLY240 4.5 58.8 1.0
C A:MET241 4.5 72.3 1.0
CA A:GLY240 4.6 58.6 1.0
CG A:MET241 5.0 71.0 1.0
O A:HOH2101 5.0 57.9 1.0

Chlorine binding site 3 out of 11 in 2x8b

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Chlorine binding site 3 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


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 Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1551

b:83.6
occ:1.00
 NH1 A:ARG16 2.9 87.1 1.0
N A:GLY58 3.4 95.9 1.0
CZ A:ARG16 4.1 88.0 1.0
CA A:SER57 4.1 95.9 1.0
CB A:SER57 4.1 98.7 1.0
CA A:GLY58 4.2 96.5 1.0
C A:SER57 4.3 96.0 1.0
NH2 A:ARG16 4.4 89.8 1.0

Chlorine binding site 4 out of 11 in 2x8b

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Chlorine binding site 4 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


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 Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1552

b:82.7
occ:1.00
 O A:HOH2006 3.5 43.3 1.0
NH2 A:ARG136 3.6 72.9 1.0
NH1 A:ARG136 3.7 76.7 1.0
CZ A:ARG136 4.1 73.9 1.0

Chlorine binding site 5 out of 11 in 2x8b

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Chlorine binding site 5 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


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 Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1553

b:92.4
occ:1.00
 CB A:ARG521 3.7 91.2 1.0
CD A:ARG521 3.8 93.9 1.0
N A:ARG522 4.0 84.5 1.0
O A:ARG522 4.0 82.7 1.0
CA A:ARG521 4.0 92.8 1.0
CG A:ARG521 4.4 91.7 1.0
O A:HOH2194 4.5 77.5 1.0
C A:ARG521 4.5 91.7 1.0
C A:ARG522 4.9 81.9 1.0
OH A:TYR510 4.9 70.1 1.0
CA A:ARG522 5.0 83.5 1.0

Chlorine binding site 6 out of 11 in 2x8b

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Chlorine binding site 6 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


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 Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1554

b:75.5
occ:1.00
 NH1 A:ARG525 3.3 72.5 1.0
N A:GLN527 3.4 69.8 1.0
CB A:GLN527 3.6 72.6 1.0
C A:ARG525 3.7 70.3 1.0
N A:ALA528 3.7 67.0 1.0
O A:HOH2201 3.7 71.1 1.0
CA A:ARG525 3.7 70.3 1.0
N A:ALA526 3.8 66.7 1.0
CA A:GLN527 3.9 70.4 1.0
CG A:GLN527 4.0 74.6 1.0
O A:HOH2199 4.0 69.8 1.0
O A:ARG525 4.1 69.1 1.0
CG A:ARG525 4.3 68.6 1.0
C A:GLN527 4.3 68.5 1.0
CB A:ALA528 4.4 64.7 1.0
C A:ALA526 4.5 67.4 1.0
CZ A:ARG525 4.5 71.3 1.0
CD A:ARG525 4.6 69.7 1.0
CB A:ARG525 4.6 68.3 1.0
CA A:ALA528 4.7 65.4 1.0
CA A:ALA526 4.7 67.0 1.0
N A:ARG525 4.8 70.4 1.0

Chlorine binding site 7 out of 11 in 2x8b

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Chlorine binding site 7 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


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 Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1560

b:0.2
occ:1.00
 NH2 A:ARG478 3.5 81.9 1.0
CZ A:ARG478 4.6 79.8 1.0

Chlorine binding site 8 out of 11 in 2x8b

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Chlorine binding site 8 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1561

b:0.3
occ:1.00
 NH2 B:ARG11 3.5 0.2 1.0
O B:HOH2005 3.5 52.4 1.0
O A:HOH2037 3.9 68.7 1.0
CB A:ASN89 4.1 82.1 1.0
CA A:ASN89 4.5 81.9 1.0
CZ B:ARG11 4.6 0.4 1.0
NE B:ARG11 4.9 0.5 1.0

Chlorine binding site 9 out of 11 in 2x8b

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Chlorine binding site 9 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1562

b:99.0
occ:1.00
 NH2 A:ARG417 3.0 62.8 1.0
CZ A:ARG417 4.2 62.6 1.0
ND2 A:ASN317 4.4 64.5 1.0
NH1 A:ARG417 4.6 63.1 1.0
CB A:ASN317 4.7 63.8 1.0
CG A:ASN317 4.7 63.9 1.0

Chlorine binding site 10 out of 11 in 2x8b

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Chlorine binding site 10 out of 11 in the Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Human Acetylcholinesterase Inhibited By Aged Tabun and Complexed with Fasciculin-II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1563

b:96.8
occ:1.00
 NH2 A:ARG356 3.4 72.8 1.0
O A:HOH2151 3.5 80.6 1.0
NE A:ARG356 4.1 74.8 1.0
CD1 A:LEU360 4.2 72.2 1.0
CZ A:ARG356 4.2 73.5 1.0
CH2 A:TRP385 4.5 71.5 1.0
CZ3 A:TRP385 4.8 73.4 1.0
CG1 A:VAL379 4.9 67.7 1.0
CD2 A:LEU360 4.9 69.5 1.0

Reference:

E.Carletti, J.P.Colletier, F.Dupeux, M.Trovaslet, P.Masson, F.Nachon. Structural Evidence That Human Acetylcholinesterase Inhibited By Tabun Ages Through O-Dealkylation. J. Med. Chem. V. 53 4002 2010.
ISSN: ISSN 1520-4804
PubMed: 20408548
DOI: 10.1021/JM901853B
Page generated: Sat Dec 12 09:25:14 2020

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