Chlorine in PDB 6fld: Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1

Enzymatic activity of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1

All present enzymatic activity of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1:
3.1.1.7;

Protein crystallography data

The structure of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1, PDB code: 6fld was solved by E.De La Mora, G.Santoni, J.De Souza, J.Sussman, I.Silman, 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) 37.32 / 2.40
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 114.010, 114.010, 136.980, 90.00, 90.00, 120.00
R / Rfree (%) 18 / 21

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1 (pdb code 6fld). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1, PDB code: 6fld:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6fld

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Chlorine binding site 1 out of 5 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:68.8
occ:1.00
 O A:HOH911 2.7 63.3 1.0
O A:HOH759 3.0 48.8 1.0
ND1 A:HIS406 3.2 50.4 1.0
ND2 A:ASN409 3.7 57.2 1.0
NE2 A:GLN526 3.8 73.2 1.0
ND2 A:ASN525 3.9 45.8 1.0
CA A:HIS406 4.0 40.9 1.0
CE1 A:HIS406 4.0 51.0 1.0
CG A:HIS406 4.1 48.7 1.0
CB A:ASN525 4.2 45.1 1.0
CB A:HIS406 4.3 40.7 1.0
CG A:ASN525 4.4 48.1 1.0
CB A:ASN409 4.5 55.3 1.0
CG A:ASN409 4.6 63.4 1.0
N A:HIS406 4.7 42.7 1.0
CD A:GLN526 4.8 74.0 1.0
O A:HIS406 4.9 42.7 1.0
O A:MET405 4.9 45.8 1.0
C A:HIS406 5.0 47.1 1.0

Chlorine binding site 2 out of 5 in 6fld

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Chlorine binding site 2 out of 5 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:96.5
occ:1.00
 O A:HOH887 2.9 77.8 1.0
N A:HIS362 3.1 90.2 1.0
CD A:PRO361 3.3 84.7 1.0
C A:VAL360 3.3 82.6 1.0
N A:PRO361 3.3 88.0 1.0
CA A:VAL360 3.4 77.7 1.0
CB A:HIS362 3.5 90.2 1.0
CA A:HIS362 3.7 87.1 1.0
ND1 A:HIS362 3.7 94.7 1.0
CB A:VAL360 3.8 72.8 1.0
N A:ALA363 3.9 87.3 1.0
O A:VAL360 4.0 80.1 1.0
CG A:HIS362 4.0 92.0 1.0
C A:PRO361 4.1 89.7 1.0
C A:HIS362 4.1 92.3 1.0
CA A:PRO361 4.2 83.9 1.0
CG1 A:VAL360 4.5 67.2 1.0
CG A:PRO361 4.6 82.7 1.0
N A:VAL360 4.7 81.7 1.0
O A:SER359 4.8 72.8 1.0
CE1 A:HIS362 4.9 95.0 1.0
CB A:PRO361 4.9 77.6 1.0
CA A:ALA363 5.0 79.2 1.0

Chlorine binding site 3 out of 5 in 6fld

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Chlorine binding site 3 out of 5 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:73.8
occ:1.00
 NZ A:LYS316 3.4 59.3 1.0
NH1 A:ARG216 3.4 42.9 1.0
OD1 A:ASN313 3.9 45.8 1.0
O A:GLY312 4.0 46.0 1.0
N A:PHE314 4.2 43.5 1.0
CA A:ASN313 4.2 40.8 1.0
O A:HOH889 4.4 57.4 1.0
CZ A:ARG216 4.5 45.1 1.0
O A:PHE314 4.6 48.6 1.0
C A:ASN313 4.6 45.9 1.0
NH2 A:ARG216 4.8 41.1 1.0
CG A:ASN313 4.8 47.3 1.0
CE A:LYS316 4.9 60.2 1.0
C A:GLY312 4.9 46.7 1.0

Chlorine binding site 4 out of 5 in 6fld

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Chlorine binding site 4 out of 5 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:75.2
occ:1.00
 N A:LEU23 3.4 62.3 1.0
OH A:TYR134 3.6 64.4 1.0
CE1 A:TYR134 3.7 63.6 1.0
CA A:VAL22 3.9 53.0 1.0
CZ A:TYR134 4.2 60.6 1.0
C A:VAL22 4.2 60.2 1.0
NZ A:LYS133 4.2 51.1 1.0
CE A:LYS133 4.2 57.2 1.0
CD2 A:LEU23 4.3 70.2 1.0
CA A:LEU23 4.4 66.1 1.0
O A:PRO21 4.5 55.5 1.0
N A:VAL22 4.6 51.1 1.0
CG A:LEU23 4.8 62.7 1.0
C A:PRO21 4.8 57.0 1.0
CD1 A:TYR134 4.8 55.9 1.0
CB A:VAL22 4.9 56.5 1.0

Chlorine binding site 5 out of 5 in 6fld

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Chlorine binding site 5 out of 5 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:82.8
occ:1.00
 O A:THR10 4.3 58.1 1.0
CZ A:PHE186 4.4 46.3 1.0
C A:THR10 4.4 55.9 1.0
N A:LYS11 4.6 55.1 1.0
CB A:ASN9 4.7 62.6 1.0
CE2 A:PHE186 4.7 54.8 1.0
CA A:LYS11 4.8 61.7 1.0
CE1 A:PHE186 4.8 48.5 1.0
O A:ASN9 4.9 57.2 1.0
C A:ASN9 4.9 57.0 1.0
CA A:THR10 5.0 60.5 1.0
CG A:LYS11 5.0 57.7 1.0
N A:THR10 5.0 60.5 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 Dec 12 12:59:06 2020

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