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Chlorine in PDB 4b0o: Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate

Enzymatic activity of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate

All present enzymatic activity of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate, PDB code: 4b0o was solved by M.Wandhammer, M.De Koning, M.Van Grol, D.Noort, M.Goeldner, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.827 / 2.36
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 155.510, 155.510, 128.460, 90.00, 90.00, 90.00
R / Rfree (%) 16.85 / 20.44

Other elements in 4b0o:

The structure of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate also contains other interesting chemical elements:

Bromine (Br) 1 atom
Calcium (Ca) 2 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate (pdb code 4b0o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate, PDB code: 4b0o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 4b0o

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Chlorine binding site 1 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1297

b:87.6
occ:1.00
 O A:HOH2191 2.5 62.0 1.0
NH2 A:ARG347 3.2 67.9 1.0
NE A:ARG347 3.3 64.7 1.0
CZ A:ARG347 3.7 66.3 1.0
NE2 A:GLN351 4.2 51.9 1.0
CD A:ARG347 4.5 61.5 1.0

Chlorine binding site 2 out of 11 in 4b0o

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Chlorine binding site 2 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1298

b:80.7
occ:1.00
 OG1 A:THR512 3.3 38.2 1.0
O A:HOH2257 3.3 42.3 1.0
CB A:THR512 4.1 36.5 1.0
NZ A:LYS513 4.4 59.6 1.0
CG2 A:THR512 4.6 33.3 1.0
O A:HOH2120 4.6 67.1 1.0
CD A:LYS513 4.8 41.4 1.0
CE A:LYS513 4.8 50.7 1.0

Chlorine binding site 3 out of 11 in 4b0o

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Chlorine binding site 3 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1299

b:95.6
occ:1.00
 CB A:ARG40 4.0 63.9 1.0
CA A:ARG40 4.0 58.6 1.0
NE A:ARG265 4.2 66.4 1.0
O A:HOH2156 4.3 74.7 1.0
CG A:ARG265 4.3 62.8 1.0
N A:ARG40 4.4 55.3 1.0
CB A:ARG265 4.5 60.8 1.0
CG A:LYS262 4.7 68.3 1.0
C A:GLY39 4.9 52.1 1.0
OD1 A:ASN266 4.9 87.4 1.0
CD A:ARG265 4.9 56.7 1.0
NH2 A:ARG265 5.0 76.4 1.0

Chlorine binding site 4 out of 11 in 4b0o

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Chlorine binding site 4 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1300

b:84.0
occ:1.00
 O A:PHE217 3.4 30.2 1.0
OG1 A:THR218 3.5 36.9 1.0
C A:PHE217 3.6 26.4 1.0
O A:PRO189 3.9 37.7 1.0
O A:HOH2135 3.9 51.2 1.0
CA A:LYS190 4.1 34.4 1.0
N A:THR218 4.1 24.0 1.0
O A:LYS190 4.2 40.3 1.0
CA A:PHE217 4.2 27.8 1.0
C A:LYS190 4.2 36.6 1.0
O A:SER215 4.2 38.4 1.0
CA A:THR218 4.2 30.7 1.0
N A:PHE217 4.3 25.6 1.0
CB A:THR218 4.4 36.3 1.0
O A:HOH2118 4.5 56.5 1.0
C A:SER215 4.8 36.1 1.0
C A:PRO189 4.8 40.6 1.0
CB A:LYS190 4.9 37.9 1.0
C A:LEU216 4.9 32.3 1.0
N A:LYS190 5.0 36.0 1.0
CG2 A:THR218 5.0 32.8 1.0

Chlorine binding site 5 out of 11 in 4b0o

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Chlorine binding site 5 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1301

b:59.6
occ:1.00
 NE2 A:GLN316 3.5 43.3 1.0
N A:ASN415 3.8 29.7 1.0
CG A:ASN415 3.9 38.6 1.0
OD1 A:ASN415 4.0 41.7 1.0
CB A:ASN415 4.1 34.3 1.0
ND2 A:ASN414 4.3 23.2 0.5
ND2 A:ASN415 4.3 38.2 1.0
CG A:GLN316 4.5 35.5 1.0
CD A:GLN316 4.5 37.9 1.0
CA A:ASN414 4.5 36.8 0.5
CA A:ASN415 4.5 30.9 1.0
CA A:ASN414 4.5 36.7 0.5
O A:GLY413 4.6 45.6 1.0
C A:ASN414 4.6 36.1 1.0

Chlorine binding site 6 out of 11 in 4b0o

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Chlorine binding site 6 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1307

b:85.3
occ:0.56
 CLB A:15F1307 0.0 85.3 0.6
CAU A:15F1307 1.8 84.7 0.6
CAQ A:15F1307 2.6 83.5 0.6
O A:HOH2291 2.7 65.0 1.0
CLC A:15F1307 2.9 74.0 0.6
CLD A:15F1307 2.9 95.6 0.6
NAA A:15F1307 2.9 83.0 0.6
N A:GLY117 3.6 29.5 1.0
CA A:GLY117 3.7 27.4 1.0
C A:GLY116 3.7 32.0 1.0
OAP A:15F1307 3.8 81.8 0.6
O A:GLY116 3.9 30.0 1.0
C1 A:SBG198 4.1 21.0 1.0
O2 A:SBG198 4.1 27.7 1.0
CA A:GLY116 4.3 29.2 1.0
O1 A:SBG198 4.4 30.9 1.0
P1 A:SBG198 4.4 29.2 1.0
CAR A:15F1307 4.6 81.0 1.0
CAJ A:15F1307 4.7 80.6 1.0
CAN A:15F1307 4.7 80.3 0.6
CAN A:15F1307 4.8 80.3 0.4
CE1 A:PHE329 4.8 36.7 1.0
CAK A:15F1307 4.9 82.3 1.0
C A:GLY117 5.0 26.0 1.0

Chlorine binding site 7 out of 11 in 4b0o

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Chlorine binding site 7 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1307

b:74.0
occ:0.56
 CLC A:15F1307 0.0 74.0 0.6
CAU A:15F1307 1.8 84.7 0.6
CAQ A:15F1307 2.7 83.5 0.6
CLB A:15F1307 2.9 85.3 0.6
CLD A:15F1307 2.9 95.6 0.6
O A:SER287 3.2 48.4 1.0
NAA A:15F1307 3.2 83.0 0.6
OAP A:15F1307 3.6 81.8 0.6
C A:LEU286 3.8 57.1 1.0
O A:PRO285 3.8 55.6 1.0
N A:SER287 3.8 57.0 1.0
C A:SER287 3.9 47.2 1.0
CA A:LEU286 4.0 55.7 1.0
O A:LEU286 4.3 57.2 1.0
CA A:SER287 4.5 56.1 1.0
CA A:GLY117 4.6 27.4 1.0
C A:PRO285 4.6 52.8 1.0
N A:LEU286 4.8 52.3 1.0
N A:VAL288 4.8 41.4 1.0
CG2 A:VAL288 4.8 30.2 1.0
CAN A:15F1307 4.8 80.3 0.6
O A:HOH2162 4.8 63.2 1.0
CAN A:15F1307 4.8 80.3 0.4
CG A:GLN119 4.8 29.9 1.0
O A:HOH2012 4.9 92.5 1.0

Chlorine binding site 8 out of 11 in 4b0o

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Chlorine binding site 8 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1307

b:95.6
occ:0.56
 CLD A:15F1307 0.0 95.6 0.6
CAU A:15F1307 1.8 84.7 0.6
O A:HOH2012 2.7 92.5 1.0
CAQ A:15F1307 2.7 83.5 0.6
CLB A:15F1307 2.9 85.3 0.6
OAP A:15F1307 2.9 81.8 0.6
CLC A:15F1307 2.9 74.0 0.6
O A:HOH2011 3.9 55.8 1.0
NAA A:15F1307 3.9 83.0 0.6
OAP A:15F1307 4.0 78.7 0.4
O A:GLY116 4.0 30.0 1.0
CLB A:15F1307 4.2 0.3 0.4
OG1 A:THR120 4.2 31.8 1.0
CAK A:15F1307 4.3 82.3 1.0
CAN A:15F1307 4.3 80.3 0.6
CG2 A:THR120 4.3 25.1 1.0
CAN A:15F1307 4.3 80.3 0.4
CAR A:15F1307 4.5 81.0 1.0
O A:HOH2052 4.5 49.8 1.0
CB A:GLN119 4.5 30.5 1.0
C A:GLY116 4.6 32.0 1.0
CG A:GLN119 4.8 29.9 1.0
CAQ A:15F1307 4.8 74.7 0.4
O A:HOH2291 4.9 65.0 1.0
CB A:THR120 4.9 37.6 1.0
O A:HOH2010 4.9 67.1 1.0

Chlorine binding site 9 out of 11 in 4b0o

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Chlorine binding site 9 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1307

b:0.3
occ:0.44
 CLB A:15F1307 0.0 0.3 0.4
CAU A:15F1307 1.8 76.2 0.4
O A:HOH2012 2.6 92.5 1.0
CAQ A:15F1307 2.7 74.7 0.4
CLD A:15F1307 2.9 67.1 0.4
CLC A:15F1307 2.9 82.3 0.4
OAP A:15F1307 3.0 78.7 0.4
O A:HOH2013 3.1 71.7 1.0
O A:HOH2052 3.5 49.8 1.0
OAP A:15F1307 3.6 81.8 0.6
NAA A:15F1307 3.7 71.6 0.4
CLD A:15F1307 4.2 95.6 0.6
CAN A:15F1307 4.3 80.3 0.6
CAN A:15F1307 4.3 80.3 0.4
O A:HOH2010 4.4 67.1 1.0
O A:HOH2011 4.6 55.8 1.0
CAQ A:15F1307 4.7 83.5 0.6
CAU A:15F1307 4.9 84.7 0.6
CAK A:15F1307 4.9 82.3 1.0

Chlorine binding site 10 out of 11 in 4b0o

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Chlorine binding site 10 out of 11 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1307

b:82.3
occ:0.44
 CLC A:15F1307 0.0 82.3 0.4
CAU A:15F1307 1.8 76.2 0.4
CAQ A:15F1307 2.7 74.7 0.4
NAA A:15F1307 2.7 71.6 0.4
CLB A:15F1307 2.9 0.3 0.4
CLD A:15F1307 2.9 67.1 0.4
OAP A:15F1307 3.9 78.7 0.4
O A:HOH2013 4.7 71.7 1.0
OAP A:15F1307 4.9 81.8 0.6
CAN A:15F1307 4.9 80.3 0.6
O A:HOH2061 4.9 75.7 1.0
CAN A:15F1307 4.9 80.3 0.4

Reference:

M.Wandhammer, M.De Koning, M.Van Grol, M.Loiodice, L.Saurel, D.Noort, M.Goeldner, F.Nachon. A Step Toward the Reactivation of Aged Cholinesterases - Crystal Structure of Ligands Binding to Aged Human Butyrylcholinesterase Chem.Biol.Interact V. 203 19 2013.
ISSN: ISSN 0009-2797
PubMed: 22922115
DOI: 10.1016/J.CBI.2012.08.005
Page generated: Sun Jul 21 09:35:05 2024

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