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Chlorine in PDB 6fqn: Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2

Enzymatic activity of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2

All present enzymatic activity of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2:
3.1.1.7;

Protein crystallography data

The structure of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2, PDB code: 6fqn 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) 39.97 / 2.30
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.430, 113.430, 137.570, 90.00, 90.00, 120.00
R / Rfree (%) 20.5 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2 (pdb code 6fqn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2, PDB code: 6fqn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 6fqn

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Chlorine binding site 1 out of 7 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:57.6
occ:0.84
 CL2 A:E2W601 0.0 57.6 0.8
C2 A:E2W601 1.8 52.2 0.8
C3 A:E2W601 2.7 53.4 0.8
C1 A:E2W601 2.7 53.4 0.8
O A:HOH842 3.2 60.6 1.0
O A:TRP279 3.5 45.6 1.0
C6 A:E2W601 4.1 57.6 0.8
C4 A:E2W601 4.1 58.1 0.8
CB A:TRP279 4.2 43.0 1.0
C A:TRP279 4.4 45.0 1.0
CD1 A:LEU282 4.6 45.0 1.0
C5 A:E2W601 4.6 59.4 0.8
CA A:TRP279 4.8 50.4 1.0
O26 A:E2W601 4.9 62.9 0.8

Chlorine binding site 2 out of 7 in 6fqn

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Chlorine binding site 2 out of 7 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:76.5
occ:1.00
 O A:LYS269 3.8 61.2 1.0
NH2 A:ARG44 3.8 51.0 1.0
O A:GLU268 4.0 64.2 1.0
CA A:LYS270 4.1 60.3 1.0
O A:HOH813 4.3 44.0 1.0
C A:LYS269 4.3 58.5 1.0
N A:LYS270 4.4 57.9 1.0
O A:ARG267 4.4 55.6 1.0
CD A:PRO271 4.6 59.6 1.0
CZ A:ARG44 4.7 54.7 1.0
C A:GLU268 4.7 62.5 1.0
CG A:LYS270 4.7 66.3 1.0
NH1 A:ARG44 4.8 52.4 1.0
CB A:LYS270 4.9 61.1 1.0

Chlorine binding site 3 out of 7 in 6fqn

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Chlorine binding site 3 out of 7 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:77.4
occ:1.00
 O A:HOH844 3.6 60.7 1.0
O A:HOH810 3.7 50.3 1.0
O A:TRP435 3.8 45.1 1.0
OD2 A:ASP389 4.0 50.4 1.0
CA A:GLY437 4.3 40.6 1.0
C A:TRP435 4.5 49.2 1.0
O A:GLU434 4.6 51.0 1.0
CG A:ASP389 4.6 50.8 1.0
OD1 A:ASP326 4.6 40.4 1.0
N A:GLY437 4.7 44.3 1.0
NZ A:LYS325 4.7 60.6 1.0
OD2 A:ASP326 4.7 49.5 1.0
OD1 A:ASP389 4.7 45.1 1.0
NH2 A:ARG388 4.7 51.2 1.0
CA A:TRP435 4.8 46.6 1.0
CG A:ASP326 4.9 48.3 1.0

Chlorine binding site 4 out of 7 in 6fqn

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Chlorine binding site 4 out of 7 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:81.3
occ:1.00
 ND1 A:HIS406 3.0 43.5 1.0
OE1 A:GLN526 3.8 68.1 1.0
CE1 A:HIS406 3.9 49.0 1.0
CB A:ASN525 3.9 33.7 1.0
ND2 A:ASN525 3.9 36.3 1.0
CG A:HIS406 4.0 46.2 1.0
CA A:HIS406 4.1 40.9 1.0
CB A:HIS406 4.1 40.0 1.0
CG A:ASN525 4.3 41.7 1.0
CD A:GLN526 4.7 69.3 1.0
N A:HIS406 4.9 38.8 1.0
O A:MET405 5.0 45.8 1.0

Chlorine binding site 5 out of 7 in 6fqn

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Chlorine binding site 5 out of 7 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:86.4
occ:1.00
 OE1 A:GLN500 3.8 62.9 1.0
CG2 A:VAL518 3.8 44.4 1.0
CD A:GLN500 4.6 58.8 1.0
NE2 A:GLN500 4.6 63.7 1.0
O A:HOH722 4.7 53.3 1.0
ND2 A:ASN409 4.9 48.8 1.0

Chlorine binding site 6 out of 7 in 6fqn

Go back to Chlorine Binding Sites List in 6fqn
Chlorine binding site 6 out of 7 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:74.3
occ:1.00
 NH1 A:ARG105 3.7 58.3 1.0
CD A:ARG105 3.7 48.4 1.0
O A:PHE186 4.0 53.9 1.0
O A:PRO106 4.5 57.3 1.0
O A:GLN185 4.5 47.5 1.0
C A:PHE186 4.6 51.4 1.0
CZ A:ARG105 4.7 50.7 1.0
NE A:ARG105 4.7 36.8 1.0
CG A:ARG105 4.7 43.1 1.0
N A:GLY188 4.7 42.8 1.0
CA A:GLY188 4.9 43.4 1.0
CA A:PHE186 4.9 47.8 1.0

Chlorine binding site 7 out of 7 in 6fqn

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Chlorine binding site 7 out of 7 in the Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Carbamylated T. Californica Acetylcholineterase Bound to Uncharged Hybrid Reactivator 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:70.9
occ:1.00
 OG1 A:THR507 3.0 55.5 1.0
ND1 A:HIS425 3.1 54.4 1.0
OE1 A:GLU508 3.3 75.3 1.0
CB A:ASN506 3.5 50.2 1.0
N A:THR507 3.7 56.7 1.0
CB A:HIS425 3.9 46.2 1.0
CG A:HIS425 3.9 49.9 1.0
CG A:ASN506 4.0 54.1 1.0
CA A:HIS425 4.1 45.5 1.0
CE1 A:HIS425 4.2 52.0 1.0
CB A:THR507 4.3 61.4 1.0
CD A:GLU508 4.4 80.7 1.0
O A:ASN424 4.4 49.9 1.0
CA A:ASN506 4.4 50.7 1.0
OD1 A:ASN506 4.5 49.4 1.0
CA A:THR507 4.5 58.4 1.0
C A:ASN506 4.6 55.7 1.0
ND2 A:ASN506 4.6 49.9 1.0
N A:GLU508 4.7 55.0 1.0
N A:HIS425 4.9 46.5 1.0
OE2 A:GLU508 4.9 80.6 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 23:28:11 2024

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