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Chlorine in PDB 4bc0: Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-Phosphoserine Adduct

Enzymatic activity of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-Phosphoserine Adduct

All present enzymatic activity of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-Phosphoserine Adduct:
3.1.1.7;

Protein crystallography data

The structure of Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-Phosphoserine Adduct, PDB code: 4bc0 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) 48.615 / 3.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 136.940, 174.040, 225.620, 90.00, 90.00, 90.00
R / Rfree (%) 16.18 / 20.76

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-Phosphoserine Adduct (pdb code 4bc0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-Phosphoserine Adduct, PDB code: 4bc0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4bc0

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Chlorine binding site 1 out of 8 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-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 ( 12-H Soak): Cresyl-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1544

b:42.6
occ:1.00
 NE C:ARG356 3.3 52.8 1.0
NH2 C:ARG356 3.5 51.1 1.0
CZ C:ARG356 3.9 51.9 1.0
CD C:ARG356 4.4 51.0 1.0
CH2 C:TRP385 4.8 33.8 1.0
NH1 D:ARG534 4.8 74.2 1.0
CD2 C:LEU360 4.8 43.9 1.0
CZ3 C:TRP385 4.9 35.3 1.0
NH2 D:ARG534 5.0 75.8 1.0

Chlorine binding site 2 out of 8 in 4bc0

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Chlorine binding site 2 out of 8 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-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 ( 12-H Soak): Cresyl-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1545

b:51.1
occ:1.00
 NH2 C:ARG417 2.9 95.0 1.0
CZ C:ARG417 3.4 96.4 1.0
CG C:GLN413 3.6 42.8 1.0
NH1 C:ARG417 3.7 96.3 1.0
OE1 C:GLN413 3.9 56.5 1.0
CD C:GLN413 4.0 50.0 1.0
NH1 C:ARG534 4.0 82.6 1.0
CB C:ASN533 4.1 33.4 1.0
NE C:ARG417 4.3 94.7 1.0
CB C:GLN413 4.5 36.6 1.0
CG C:ARG534 4.6 64.6 1.0
ND2 C:ASN533 4.7 35.2 1.0
CG C:ASN533 4.8 35.3 1.0
CA C:GLN413 4.9 24.6 1.0
CD C:ARG534 5.0 74.3 1.0

Chlorine binding site 3 out of 8 in 4bc0

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Chlorine binding site 3 out of 8 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-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 ( 12-H Soak): Cresyl-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3000

b:44.2
occ:1.00
 O C:HOH2005 3.0 39.8 1.0
NH2 C:ARG11 3.2 35.4 1.0
O C:HOH2018 3.3 22.9 1.0
CZ C:ARG11 4.5 37.0 1.0

Chlorine binding site 4 out of 8 in 4bc0

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Chlorine binding site 4 out of 8 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-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 ( 12-H Soak): Cresyl-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3001

b:57.4
occ:1.00
 NH2 C:ARG136 3.1 40.5 1.0
CZ C:ARG136 4.1 38.4 1.0
NH1 C:ARG136 4.4 37.0 1.0
O C:HOH2034 4.9 4.8 1.0

Chlorine binding site 5 out of 8 in 4bc0

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Chlorine binding site 5 out of 8 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-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 ( 12-H Soak): Cresyl-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3002

b:57.1
occ:1.00
 O C:VAL12 4.3 41.1 1.0
CA C:ARG13 4.4 32.1 1.0
CD C:ARG11 4.6 41.6 1.0
NE C:ARG13 4.7 31.1 1.0
CD C:ARG13 4.7 23.4 1.0
C C:VAL12 4.8 37.2 1.0
NE C:ARG11 4.9 38.8 1.0
N C:ARG13 4.9 32.7 1.0
CG C:ARG11 5.0 40.4 1.0
O C:ARG13 5.0 35.6 1.0

Chlorine binding site 6 out of 8 in 4bc0

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Chlorine binding site 6 out of 8 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-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 ( 12-H Soak): Cresyl-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl3000

b:61.8
occ:1.00
 CB D:ALA400 4.1 51.8 1.0
CB D:ALA397 4.2 37.5 1.0
CE1 D:HIS393 4.3 69.5 1.0
CA D:ALA397 4.3 39.7 1.0
CD2 D:TYR382 4.5 33.0 1.0
NH2 D:ARG525 4.9 85.9 1.0
CE2 D:TYR382 4.9 31.9 1.0
O D:TYR382 4.9 37.8 1.0
ND1 D:HIS393 5.0 69.3 1.0
N D:ALA397 5.0 40.9 1.0

Chlorine binding site 7 out of 8 in 4bc0

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Chlorine binding site 7 out of 8 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-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 ( 12-H Soak): Cresyl-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl3001

b:54.4
occ:1.00
 O D:HOH2007 3.2 35.8 1.0
NH2 D:ARG136 3.6 62.7 1.0
NH1 D:ARG136 4.1 59.2 1.0
CZ D:ARG136 4.3 60.4 1.0
CD2 D:LEU22 4.3 57.6 1.0
O D:HOH2016 4.7 17.8 1.0

Chlorine binding site 8 out of 8 in 4bc0

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Chlorine binding site 8 out of 8 in the Structure of Mouse Acetylcholinesterase Inhibited By Cbdp ( 12-H Soak): Cresyl-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 ( 12-H Soak): Cresyl-Phosphoserine Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl3002

b:67.0
occ:1.00
 O D:HOH2008 3.2 29.2 1.0
NH2 D:ARG90 3.3 37.8 1.0
O D:HOH2032 3.8 38.6 1.0
O D:HOH2016 4.1 17.8 1.0
NH1 D:ARG90 4.2 33.1 1.0
CZ D:ARG90 4.2 36.6 1.0
OD1 D:ASP131 4.3 46.5 1.0
O D:HOH2042 4.3 40.2 1.0
ND2 D:ASN89 4.5 40.6 1.0
CE2 D:PHE65 5.0 45.3 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: Sat Dec 12 10:26:09 2020

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