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Sodium 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
Chlorine (Cl) 4 atoms

Sodium Binding Sites:

The binding sites of Sodium 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 Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Methyl 2-(Pentafluorobenzyloxyimino) Pyridinium, PDB code: 4b0p:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 4b0p

Go back to Sodium Binding Sites List in 4b0p
Sodium binding site 1 out of 2 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 Sodium with other atoms in the Na 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:Na1170

b:65.0
occ:1.00
OE2 A:GLU80 4.4 63.3 1.0
CD A:GLU80 4.8 57.9 1.0

Sodium binding site 2 out of 2 in 4b0p

Go back to Sodium Binding Sites List in 4b0p
Sodium binding site 2 out of 2 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 Sodium with other atoms in the Na 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:Na2190

b:50.5
occ:1.00
O A:HOH3145 2.5 51.2 1.0
O A:HOH3187 2.7 53.0 1.0
OE1 A:GLU443 3.0 47.7 1.0
SD A:MET81 3.6 43.8 1.0
OE2 A:GLU443 3.6 50.3 1.0
CD A:GLU443 3.7 48.4 1.0
CE1 A:TYR440 3.8 39.9 1.0
CE A:MET81 3.8 29.8 1.0
CD1 A:TYR440 4.1 38.8 1.0
CE1 A:HIS77 4.4 52.0 1.0
CD A:PRO429 4.7 40.8 1.0
OH A:TYR456 4.9 39.0 1.0
CD2 A:LEU428 5.0 43.3 1.0
CZ A:TYR440 5.0 36.1 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: Mon Oct 7 14:26:32 2024

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