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Chlorine in PDB 4b0p: Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium

Enzymatic activity of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium

All present enzymatic activity of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium, PDB code: 4b0p 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) 30.878 / 2.50
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.230, 154.230, 133.860, 90.00, 90.00, 90.00
R / Rfree (%) 16.44 / 21.2

Other elements in 4b0p:

The structure of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium also contains other interesting chemical elements:

Fluorine (F) 5 atoms
Potassium (K) 1 atom
Calcium (Ca) 4 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium (pdb code 4b0p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium, PDB code: 4b0p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4b0p

Go back to Chlorine Binding Sites List in 4b0p
Chlorine binding site 1 out of 4 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium


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 Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2193

b:72.8
occ:1.00
 O A:VAL288 3.3 45.4 1.0
NH1 A:ARG242 3.6 55.9 1.0
NH2 A:ARG242 3.8 47.9 1.0
CZ A:ARG242 4.1 52.7 1.0
OE1 A:GLU238 4.2 69.9 1.0
C A:VAL288 4.3 35.1 1.0
OG1 A:THR234 4.3 49.9 1.0
O A:TRP231 4.4 35.1 1.0
OE2 A:GLU238 4.4 81.3 1.0
CB A:VAL288 4.4 37.5 1.0
O A:VAL233 4.4 38.9 1.0
CD A:GLU238 4.6 78.7 1.0
N A:VAL288 4.6 40.2 1.0
CA A:VAL288 4.7 34.1 1.0
CA A:THR234 4.7 40.3 1.0
C A:TRP231 4.9 27.4 1.0
O A:PRO230 4.9 33.0 1.0
C A:VAL233 5.0 40.8 1.0
CB A:THR234 5.0 45.1 1.0
CA A:TRP231 5.0 28.2 1.0

Chlorine binding site 2 out of 4 in 4b0p

Go back to Chlorine Binding Sites List in 4b0p
Chlorine binding site 2 out of 4 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium


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 Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2194

b:83.2
occ:1.00
 NH2 A:ARG347 3.0 65.3 1.0
NE A:ARG347 3.6 67.0 1.0
CZ A:ARG347 3.7 66.1 1.0
NE2 A:GLN351 3.7 52.0 1.0
CD A:GLN351 4.6 62.0 1.0
OE1 A:GLN351 4.6 67.7 1.0
CD A:ARG347 4.9 57.8 1.0

Chlorine binding site 3 out of 4 in 4b0p

Go back to Chlorine Binding Sites List in 4b0p
Chlorine binding site 3 out of 4 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium


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 Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2195

b:86.7
occ:1.00
 OG1 A:THR512 3.6 46.8 1.0
CE A:LYS513 3.7 57.6 1.0
NZ A:LYS513 4.0 69.0 1.0
CD A:LYS513 4.1 44.2 1.0
CB A:THR512 4.3 42.6 1.0
CG A:LYS513 4.6 40.1 1.0
CG2 A:THR512 5.0 39.1 1.0

Chlorine binding site 4 out of 4 in 4b0p

Go back to Chlorine Binding Sites List in 4b0p
Chlorine binding site 4 out of 4 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium


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 Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2196

b:76.5
occ:1.00
 N A:ARG515 3.7 36.9 1.0
CA A:ARG515 3.9 35.5 1.0
NH1 A:ARG515 3.9 52.0 1.0
O A:HOH3178 4.0 47.2 1.0
CD A:ARG515 4.0 39.5 1.0
NE2 A:GLN518 4.1 38.5 1.0
CG A:ARG515 4.3 40.6 1.0
OE1 A:GLN518 4.6 45.8 1.0
CB A:ARG515 4.6 35.2 1.0
CD A:GLN518 4.7 38.1 1.0
CD1 A:LEU514 4.8 34.8 1.0
CZ A:ARG515 4.8 47.8 1.0
NE A:ARG515 4.9 33.4 1.0
C A:LEU514 4.9 37.2 1.0

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 09:35:08 2024

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