Sodium in PDB 2xqi: X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx

All present enzymatic activity of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx:
3.1.1.8;

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx, PDB code: 2xqi was solved by M.Wandhammer, E.Carletti, E.Gillon, P.Masson, M.Goeldner, D.Noort, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.06 / 2.60
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	155.150, 155.150, 128.540, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 24.7

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Sodium atom in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx (pdb code 2xqi). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx, PDB code: 2xqi:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1553 b:56.6 occ:1.00 O A:HOH2234 2.9 38.6 1.0 N A:ARG515 3.5 39.1 1.0 CA A:ARG515 3.9 41.3 1.0 NH2 A:ARG515 4.1 52.0 1.0 CD A:ARG515 4.4 46.6 1.0 CG A:ARG515 4.4 42.8 1.0 O A:HOH2219 4.5 24.2 1.0 CD1 A:LEU514 4.5 29.5 1.0 C A:LEU514 4.6 36.9 1.0 CB A:ARG515 4.7 40.4 1.0 CA A:LEU514 4.8 35.8 1.0 O A:HOH2235 5.0 36.3 1.0

Sodium binding site 2 out of 3 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1557 b:54.5 occ:1.00 C1 A:CVX1530 3.9 42.3 1.0 CD2 A:TRP82 4.1 37.5 1.0 CD2 A:HIS438 4.2 37.6 1.0 CE3 A:TRP82 4.2 37.4 1.0 CE2 A:TRP82 4.3 37.1 1.0 CZ3 A:TRP82 4.4 40.1 1.0 NE2 A:HIS438 4.4 39.4 1.0 CG A:TRP82 4.5 39.5 1.0 O A:HOH2133 4.5 53.8 1.0 CZ2 A:TRP82 4.5 40.4 1.0 CH2 A:TRP82 4.6 40.4 1.0 NE1 A:TRP82 4.7 35.9 1.0 OE1 A:GLU197 4.7 42.0 1.0 O A:HIS438 4.8 39.3 1.0 CA A:GLY439 4.8 37.2 1.0 CD1 A:TRP82 4.9 34.8 1.0

Sodium binding site 3 out of 3 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1558 b:76.2 occ:1.00 O A:HOH2221 3.9 32.9 1.0 O A:ASN504 4.2 52.5 1.0 O A:HOH2195 4.2 41.3 1.0 CA A:LEU463 4.3 44.3 1.0 CB A:SER466 4.3 43.7 1.0 OG A:SER466 4.3 46.1 1.0 O A:HOH2193 4.4 47.2 1.0 CG2 A:ILE462 4.4 51.0 1.0 O A:HOH2205 4.6 31.6 1.0 CD1 A:LEU463 4.6 37.0 1.0 O A:ILE462 4.6 47.1 1.0 N A:LEU463 4.7 45.7 1.0 CB A:LEU463 4.7 42.6 1.0 UNK A:UNX1649 4.8 25.6 1.0 C A:ILE462 4.8 47.4 1.0 OG1 A:THR508 4.9 58.3 1.0

M.Wandhammer, E.Carletti, M.Van Der Schans, E.Gillon, Y.Nicolet, P.Masson, M.Goeldner, D.Noort, F.Nachon. Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase For the Neurotoxic V-Agents. J.Biol.Chem. V. 286 16783 2011.
ISSN: ISSN 0021-9258
PubMed: 21454498
DOI: 10.1074/JBC.M110.209569