Atomistry » Chlorine » PDB 6fkv-6frm » 6fld
Atomistry »
  Chlorine »
    PDB 6fkv-6frm »
      6fld »

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

Go back to Chlorine Binding Sites List in 6fld
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

Go back to Chlorine Binding Sites List in 6fld
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

Go back to Chlorine Binding Sites List in 6fld
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

Go back to Chlorine Binding Sites List in 6fld
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

Go back to Chlorine Binding Sites List in 6fld
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 Jul 27 23:21:05 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy