Sodium in PDB 2xmd: G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate

All present enzymatic activity of G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate:
3.1.1.8;

The structure of G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate, PDB code: 2xmd was solved by F.Nachon, E.Carletti, M.Wandhammer, Y.Nicolet, L.M.Schopfer, P.Masson, O.Lockridge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.15 / 2.30
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	154.880, 154.880, 127.530, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 21.4

The structure of G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Calcium	(Ca)	1 atom
Chlorine	(Cl)	4 atoms

The binding sites of Sodium atom in the G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate (pdb code 2xmd). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate, PDB code: 2xmd:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1536 b:52.1 occ:1.00 O A:HOH2140 3.2 38.9 1.0 O A:HOH2002 3.7 59.7 1.0 CE1 A:HIS117 3.7 24.0 1.0 C4 A:DEP1530 3.9 30.0 1.0 CZ A:TYR332 4.4 36.5 1.0 NE2 A:HIS117 4.5 23.1 1.0 CE1 A:TYR332 4.5 32.0 1.0 CE2 A:PHE329 4.5 28.6 1.0 OH A:TYR332 4.6 35.1 1.0 O A:PRO285 4.6 34.5 1.0 ND1 A:HIS117 4.7 26.4 1.0 CD2 A:PHE329 4.7 28.9 1.0 CE2 A:TYR332 4.7 34.9 1.0 O A:HOH2164 4.8 18.6 1.0 CD1 A:TYR332 4.8 29.4 1.0 O A:HOH2078 4.9 18.0 1.0

Sodium binding site 2 out of 2 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1567 b:66.3 occ:1.00 UNK A:UNX1568 2.9 8.6 1.0 UNK A:UNX1569 3.6 37.3 1.0 UNK A:UNX1570 4.5 2.4 1.0 BR A:BR1535 4.5 42.2 1.0 SD A:MET302 4.8 47.8 1.0

F.Nachon, E.Carletti, M.Wandhammer, Y.Nicolet, L.M.Schopfer, P.Masson, O.Lockridge. X-Ray Crystallographic Snapshots of Reaction Intermediates in the G117H Mutant of Human Butyrylcholinesterase, A Nerve Agent Target Engineered Into A Catalytic Bioscavenge Biochem.J. V. 434 73 2011.
ISSN: ISSN 0264-6021
PubMed: 21091433
DOI: 10.1042/BJ20101648