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Chlorine in PDB 6g4o: Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1

Enzymatic activity of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1

All present enzymatic activity of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1:
3.1.1.7;

Protein crystallography data

The structure of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1, PDB code: 6g4o was solved by G.Santoni, E.De La Mora, J.De Souza, I.Silman, J.Sussman, R.Baati, M.Weik, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.98 / 2.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.543, 106.351, 150.533, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 26.4

Other elements in 6g4o:

The structure of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 (pdb code 6g4o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1, PDB code: 6g4o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6g4o

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Chlorine binding site 1 out of 8 in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:77.5
occ:1.00
 NE2 A:GLN500 3.7 94.3 1.0
O A:HOH758 4.0 95.3 1.0
CD A:GLN500 4.3 84.0 1.0
OE1 A:GLN500 4.5 86.0 1.0

Chlorine binding site 2 out of 8 in 6g4o

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Chlorine binding site 2 out of 8 in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:65.8
occ:1.00
 OH A:TYR134 3.8 52.1 1.0
CE A:LYS133 4.1 43.7 1.0
CE2 A:TYR134 4.1 46.4 1.0
N A:LEU23 4.2 70.3 1.0
NZ A:LYS133 4.3 37.8 1.0
CZ A:TYR134 4.4 48.8 1.0
CD2 A:LEU23 4.5 62.5 1.0
OE1 A:GLU455 4.5 77.3 1.0
CA A:VAL22 4.7 55.0 1.0
CG2 A:VAL453 4.8 46.0 1.0
CA A:LEU23 5.0 67.2 1.0
O A:PRO21 5.0 53.1 1.0
C A:VAL22 5.0 67.2 1.0

Chlorine binding site 3 out of 8 in 6g4o

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Chlorine binding site 3 out of 8 in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:67.8
occ:1.00
 CD A:ARG216 3.9 62.2 1.0
NH2 A:ARG216 4.2 66.8 1.0
CB A:ARG216 4.5 57.6 1.0
CG A:ARG216 4.8 59.2 1.0
NE A:ARG216 5.0 65.1 1.0

Chlorine binding site 4 out of 8 in 6g4o

Go back to Chlorine Binding Sites List in 6g4o
Chlorine binding site 4 out of 8 in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:81.2
occ:1.00
 CB A:ASN506 3.7 36.7 1.0
ND1 A:HIS425 4.1 51.3 1.0
CG A:ASN506 4.1 39.9 1.0
OG1 A:THR507 4.2 65.2 1.0
ND2 A:ASN506 4.3 32.5 1.0
CB A:HIS425 4.3 58.4 1.0
CA A:HIS425 4.4 60.3 1.0
O A:ASN424 4.5 53.0 1.0
CG A:GLU508 4.6 67.6 1.0
CG A:HIS425 4.6 51.8 1.0
CD A:GLU508 4.6 77.0 1.0
N A:THR507 4.7 60.1 1.0
OE2 A:GLU508 4.7 95.5 1.0
OD1 A:ASN506 4.8 59.9 1.0
CA A:ASN506 5.0 38.4 1.0

Chlorine binding site 5 out of 8 in 6g4o

Go back to Chlorine Binding Sites List in 6g4o
Chlorine binding site 5 out of 8 in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:86.8
occ:1.00
 NE2 A:HIS264 3.0 0.2 1.0
CD2 A:HIS264 3.0 0.1 1.0
O A:HOH795 4.1 34.8 1.0
CE1 A:HIS264 4.2 0.6 1.0
CG A:HIS264 4.3 0.5 1.0
ND1 A:HIS264 4.9 0.5 1.0
CD A:ARG267 4.9 75.7 1.0

Chlorine binding site 6 out of 8 in 6g4o

Go back to Chlorine Binding Sites List in 6g4o
Chlorine binding site 6 out of 8 in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:64.7
occ:1.00
 NZ B:LYS133 3.4 38.1 1.0
OH B:TYR134 3.8 60.9 1.0
N B:LEU23 4.0 62.5 1.0
CA B:VAL22 4.1 57.7 1.0
CE2 B:TYR134 4.2 64.4 1.0
CE B:LYS133 4.5 50.0 1.0
CZ B:TYR134 4.5 53.9 1.0
C B:VAL22 4.6 56.0 1.0
O B:PRO21 4.6 54.0 1.0
N B:VAL22 4.7 63.6 1.0
CG1 B:VAL453 4.9 67.5 1.0
C B:PRO21 4.9 62.5 1.0

Chlorine binding site 7 out of 8 in 6g4o

Go back to Chlorine Binding Sites List in 6g4o
Chlorine binding site 7 out of 8 in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl607

b:83.1
occ:1.00
 O B:LEU256 3.5 61.5 1.0
NH2 B:ARG242 4.3 57.7 1.0
CG2 B:VAL246 4.3 32.7 1.0
N B:SER258 4.5 57.9 1.0
CA B:SER258 4.6 52.6 1.0
C B:SER258 4.6 55.0 1.0
N B:ASP259 4.6 60.1 1.0
C B:LEU256 4.6 62.1 1.0
OD2 B:ASP259 4.7 71.4 1.0
C B:ASN257 4.8 67.1 1.0
OD1 B:ASP259 4.9 62.4 1.0
CG B:ASP259 4.9 61.4 1.0
O B:ASN257 4.9 69.0 1.0

Chlorine binding site 8 out of 8 in 6g4o

Go back to Chlorine Binding Sites List in 6g4o
Chlorine binding site 8 out of 8 in the Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Non-Aged Form of Torpedo Californica Acetylcholinesterase Inhibited By Tabun Analog Nedpa Bound to Uncharged Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl608

b:48.6
occ:1.00
 N B:THR497 3.2 55.7 1.0
OG1 B:THR497 3.7 69.1 1.0
CB B:THR497 3.8 61.1 1.0
CA B:THR496 4.0 55.5 1.0
CA B:THR497 4.1 58.8 1.0
CB B:THR496 4.1 49.8 1.0
C B:THR496 4.1 56.1 1.0
O B:THR412 4.4 43.8 1.0
CG2 B:THR412 4.5 34.4 1.0
CG2 B:THR496 4.8 39.0 1.0

Reference:

G.Santoni, J.De Sousa, E.De La Mora, J.Dias, L.Jean, J.L.Sussman, I.Silman, P.Y.Renard, R.C.D.Brown, M.Weik, R.Baati, F.Nachon. Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited By Organophosphorus Nerve Agents. J. Med. Chem. V. 61 7630 2018.
ISSN: ISSN 1520-4804
PubMed: 30125110
DOI: 10.1021/ACS.JMEDCHEM.8B00592
Page generated: Sat Jul 27 23:42:39 2024

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