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Bromine 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:

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

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with Benzyl Pyridinium-4-Methyltrichloroacetimidate, PDB code: 4b0o:

Bromine binding site 1 out of 1 in 4b0o

Go back to Bromine Binding Sites List in 4b0o
Bromine binding site 1 out of 1 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 Bromine with other atoms in the Br 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:Br1302

b:0.5
occ:0.93
 O2 A:SBG198 3.8 27.7 1.0
OE1 A:GLU197 3.9 30.7 1.0
O A:HOH2291 3.9 65.0 1.0
CAH A:15F1307 3.9 70.6 1.0
CE3 A:TRP82 4.2 29.6 1.0
CZ3 A:TRP82 4.3 30.2 1.0
NE2 A:HIS438 4.4 25.2 1.0
OE2 A:GLU197 4.5 30.5 1.0
N A:GLY116 4.5 26.1 1.0
CD2 A:HIS438 4.5 27.6 1.0
CD2 A:TRP82 4.6 29.8 1.0
CD A:GLU197 4.6 32.9 1.0
O A:HOH2093 4.6 29.1 1.0
CAO A:15F1307 4.6 74.8 1.0
CH2 A:TRP82 4.7 32.3 1.0
CAF A:15F1307 4.7 68.4 1.0
C A:GLY115 4.8 27.9 1.0
CAS A:15F1307 4.8 73.0 1.0
CA A:GLY116 4.8 29.2 1.0
P1 A:SBG198 4.9 29.2 1.0
O1 A:SBG198 4.9 30.9 1.0
CE2 A:TRP82 5.0 34.8 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: Wed Jul 10 20:51:27 2024

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