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Sodium 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
Chlorine (Cl) 11 atoms
Calcium (Ca) 2 atoms

Sodium Binding Sites:

The binding sites of Sodium 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 Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate, PDB code: 4b0o:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 4b0o

Go back to Sodium Binding Sites List in 4b0o
Sodium binding site 1 out of 2 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 Sodium with other atoms in the Na 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:Na1305

b:76.6
occ:1.00
 O A:HOH2161 3.4 72.9 1.0
O A:HOH2146 3.4 60.8 1.0
NH2 A:ARG242 3.6 54.5 1.0
NH1 A:ARG242 4.1 47.5 1.0
OE2 A:GLU238 4.2 59.6 0.6
O A:VAL288 4.3 48.3 1.0
CZ A:ARG242 4.3 54.3 1.0
OE1 A:GLU238 4.5 55.8 0.6
O A:HOH2160 4.6 51.3 1.0
O A:HOH2145 4.6 89.8 1.0
CD A:GLU238 4.6 59.9 0.6
O A:PRO230 4.7 33.0 1.0

Sodium binding site 2 out of 2 in 4b0o

Go back to Sodium Binding Sites List in 4b0o
Sodium binding site 2 out of 2 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 Sodium with other atoms in the Na 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:Na1306

b:96.5
occ:1.00
 O A:HOH2073 3.4 63.0 1.0
NE2 A:GLN270 3.4 79.8 1.0
O A:HOH2292 3.5 0.2 1.0
SG A:CYS66 3.7 52.4 1.0
CB A:PRO269 4.1 58.4 1.0
CD1 A:LEU273 4.3 54.1 1.0
CD A:GLN270 4.4 80.5 0.2
CB A:CYS66 4.4 40.9 1.0
CG A:GLN270 4.5 76.6 1.0
CG A:PRO269 4.5 59.6 1.0
CB A:LEU88 4.6 43.0 1.0
N A:GLN270 4.8 58.6 1.0
O A:LEU88 4.9 44.8 1.0
CA A:CYS66 5.0 37.7 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 14:26:27 2024

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