Calcium in PDB 2xqj: X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R)

All present enzymatic activity of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R):
3.1.1.8;

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R), PDB code: 2xqj 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)	49.27 / 2.40
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	155.820, 155.820, 128.280, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 22.3

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R) also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Chlorine	(Cl)	2 atoms
Potassium	(K)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Calcium atom in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R) (pdb code 2xqj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R), PDB code: 2xqj:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1535 b:75.8 occ:1.00 O A:HOH2153 3.3 32.6 1.0 O A:HOH2175 3.4 40.8 1.0 N A:VAL288 3.8 37.5 1.0 O A:VAL288 4.0 38.6 1.0 NH2 A:ARG242 4.2 45.9 1.0 NH1 A:ARG242 4.4 44.0 1.0 CA A:VAL288 4.5 36.0 1.0 C A:VAL288 4.5 37.2 1.0 CB A:VAL288 4.5 35.1 1.0 CA A:SER287 4.7 41.2 1.0 CA A:TRP231 4.7 29.7 1.0 C A:SER287 4.7 39.2 1.0 O A:HOH2152 4.8 55.0 1.0 O A:HOH2173 4.8 41.2 1.0 CZ A:ARG242 4.8 47.4 1.0 O A:TRP231 4.9 31.5 1.0 O A:PRO230 4.9 31.1 1.0

Calcium binding site 2 out of 2 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1549 b:93.5 occ:1.00 O A:HOH2102 2.7 38.8 1.0 O A:HOH2101 3.2 17.3 1.0 ND2 A:ASN85 3.6 29.6 1.0 O A:HOH2006 4.0 43.2 1.0 CB A:ASN85 4.2 32.7 1.0 CG A:ASN85 4.4 32.2 1.0 CB A:HIS126 4.5 35.0 1.0 O A:HOH2058 4.9 27.5 1.0 O A:HOH2099 5.0 36.8 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