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Chlorine in PDB 4bc1: Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct

Enzymatic activity of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct

All present enzymatic activity of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct:
3.1.1.7;

Protein crystallography data

The structure of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct, PDB code: 4bc1 was solved by E.Carletti, J.-P.Colletier, L.M.Schopfer, G.Santoni, P.Masson, O.Lockridge, F.Nachon, M.Weik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.285 / 2.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 135.540, 173.250, 224.940, 90.00, 90.00, 90.00
R / Rfree (%) 18.63 / 23.78

Chlorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct (pdb code 4bc1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct, PDB code: 4bc1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 4bc1

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Chlorine binding site 1 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1544

b:67.7
occ:1.00
 O A:HOH2034 2.2 27.5 1.0
NH2 A:ARG165 2.6 90.2 1.0
NH1 A:ARG45 3.9 88.3 1.0
CZ A:ARG165 3.9 88.9 1.0
NE A:ARG165 4.6 81.8 1.0
NH1 A:ARG165 4.8 88.8 1.0

Chlorine binding site 2 out of 11 in 4bc1

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Chlorine binding site 2 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1990

b:59.8
occ:1.00
 O A:HOH2172 2.8 46.5 1.0
O A:HOH2204 3.9 34.8 1.0
O A:TRP442 3.9 41.6 1.0
O A:HOH2191 4.1 35.1 1.0
OD1 A:ASP396 4.3 41.0 1.0
OD2 A:ASP333 4.5 48.4 1.0
OD2 A:ASP396 4.6 47.3 1.0
C A:TRP442 4.6 38.7 1.0
CG A:ASP396 4.6 41.7 1.0
NH1 A:ARG395 4.7 47.0 1.0
O A:LEU441 4.8 27.0 1.0
N A:GLY444 4.8 39.1 1.0
CA A:GLY444 4.9 40.2 1.0
CA A:TRP442 4.9 39.3 1.0

Chlorine binding site 3 out of 11 in 4bc1

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Chlorine binding site 3 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1991

b:66.3
occ:1.00
 NE A:ARG356 3.4 48.2 1.0
CD A:ARG356 4.2 40.5 1.0
NH2 A:ARG356 4.2 48.2 1.0
CZ A:ARG356 4.3 49.7 1.0
CD1 A:LEU360 4.3 31.4 1.0
CD2 A:LEU360 4.7 37.2 1.0
CG A:ARG356 4.8 35.3 1.0

Chlorine binding site 4 out of 11 in 4bc1

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Chlorine binding site 4 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1544

b:66.1
occ:1.00
 NE B:ARG356 3.3 64.2 1.0
NH2 B:ARG356 3.4 53.6 1.0
CZ B:ARG356 3.8 57.6 1.0
CD1 B:LEU360 4.3 38.7 1.0
CD B:ARG356 4.4 66.1 1.0
CD2 B:LEU360 4.9 40.5 1.0
CH2 B:TRP385 5.0 61.0 1.0

Chlorine binding site 5 out of 11 in 4bc1

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Chlorine binding site 5 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1544

b:55.4
occ:1.00
 O C:HOH2082 3.2 34.6 1.0
NH1 C:ARG90 3.5 22.5 1.0
NH2 C:ARG90 3.8 35.2 1.0
CZ C:ARG90 4.1 33.5 1.0
OD1 C:ASP131 4.9 31.9 1.0

Chlorine binding site 6 out of 11 in 4bc1

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Chlorine binding site 6 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1545

b:35.9
occ:1.00
 N C:ALA278 3.4 24.7 1.0
CA C:PRO277 3.7 28.8 1.0
C C:PRO277 4.0 17.4 1.0
CB C:ALA278 4.2 19.1 1.0
CB C:PRO277 4.3 23.9 1.0
CA C:ALA278 4.4 24.6 1.0
OE1 C:GLU94 4.6 16.6 1.0
O C:HOH2172 4.8 17.5 1.0
N C:PRO277 4.9 28.7 1.0
NH2 C:ARG46 5.0 22.2 1.0

Chlorine binding site 7 out of 11 in 4bc1

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Chlorine binding site 7 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1546

b:72.1
occ:1.00
 NH1 C:ARG522 3.6 99.6 1.0
N C:ARG522 3.6 54.1 1.0
CA C:ARG521 4.0 55.1 1.0
CB C:ARG521 4.0 53.6 1.0
O C:ARG522 4.2 42.4 1.0
CG C:ARG521 4.3 52.4 1.0
C C:ARG521 4.3 60.1 1.0
CZ C:ARG522 4.5 1.0 1.0
CA C:ARG522 4.6 45.8 1.0
C C:ARG522 4.8 42.1 1.0
CB C:ARG522 4.8 59.2 1.0
NH2 C:ARG522 4.9 98.2 1.0
O C:VAL520 5.0 79.2 1.0

Chlorine binding site 8 out of 11 in 4bc1

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Chlorine binding site 8 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1990

b:50.9
occ:1.00
 NH2 C:ARG18 3.4 60.1 1.0
CG2 C:VAL59 4.1 24.9 1.0
CB C:VAL59 4.7 30.8 1.0
CZ C:ARG18 4.7 70.5 1.0
O C:HOH2004 4.9 18.4 1.0

Chlorine binding site 9 out of 11 in 4bc1

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Chlorine binding site 9 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1544

b:84.8
occ:1.00
 CD D:ARG11 3.8 57.2 1.0
NH1 D:ARG11 3.9 80.1 1.0
NE2 D:GLN16 4.1 63.6 1.0
CB D:ARG11 4.4 46.1 1.0
CG D:ARG11 4.7 48.2 1.0
NE D:ARG11 4.7 66.1 1.0
CZ D:ARG11 4.8 75.9 1.0

Chlorine binding site 10 out of 11 in 4bc1

Go back to Chlorine Binding Sites List in 4bc1
Chlorine binding site 10 out of 11 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 30-Min Soak): Cresyl-Saligenin-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1990

b:57.6
occ:1.00
 O D:HOH2077 2.6 36.1 1.0
NH2 D:ARG136 4.1 68.2 1.0
NH1 D:ARG136 4.4 75.5 1.0
CZ D:ARG136 4.7 70.8 1.0

Reference:

E.Carletti, J.-P.Colletier, L.M.Schopfer, G.Santoni, P.Masson, O.Lockridge, F.Nachon, M.Weik. Inhibition Pathways of the Potent Organophosphate Cbdp with Cholinesterases Revealed By X-Ray Crystallographic Snapshots and Mass Spectrometry Chem.Res.Toxicol. V. 26 280 2013.
ISSN: ISSN 0893-228X
PubMed: 23339663
DOI: 10.1021/TX3004505
Page generated: Sun Jul 21 09:57:41 2024

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