Chlorine in PDB 4xhe: Crystal Structure of A-Achbp in Complex with Pinnatoxin A

The structure of Crystal Structure of A-Achbp in Complex with Pinnatoxin A, PDB code: 4xhe was solved by Y.Bourne, G.Sulzenbacher, P.Marchot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.02 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	129.734, 144.231, 147.121, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.6

The structure of Crystal Structure of A-Achbp in Complex with Pinnatoxin A also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of A-Achbp in Complex with Pinnatoxin A (pdb code 4xhe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of A-Achbp in Complex with Pinnatoxin A, PDB code: 4xhe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A-Achbp in Complex with Pinnatoxin A within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl302 b:63.5 occ:1.00 O E:HOH555 2.7 28.4 1.0 CA D:CA302 2.9 44.6 1.0 O E:HOH532 3.6 35.9 1.0 O D:HOH553 4.0 35.0 1.0 O D:HOH552 4.1 34.8 1.0 C61 E:40P301 4.2 26.4 1.0 O65 E:40P301 4.3 25.9 1.0 CD2 E:TYR188 4.3 32.1 1.0 CG E:TYR188 4.4 31.9 1.0 CE2 E:TYR188 4.5 32.7 1.0 O D:HOH554 4.6 34.7 1.0 O E:HOH448 4.7 19.4 1.0 O E:HOH416 4.7 30.9 1.0 CD1 E:TYR188 4.8 33.2 1.0 CZ E:TYR188 4.8 33.1 1.0 O E:HOH496 4.8 35.9 1.0 C81 E:40P301 4.8 27.8 1.0 CE1 E:TYR188 4.9 32.1 1.0 O E:HOH540 4.9 39.9 1.0 C15 E:40P301 4.9 24.4 1.0 CB E:TYR188 5.0 31.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A-Achbp in Complex with Pinnatoxin A within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:56.1 occ:1.00 O J:HOH514 2.7 29.4 1.0 CA I:CA302 3.4 36.8 1.0 O J:HOH570 3.7 40.3 1.0 O65 J:40P301 3.8 17.8 1.0 C61 J:40P301 3.9 18.6 1.0 C81 J:40P301 4.2 20.8 1.0 O I:HOH533 4.4 37.5 1.0 CD2 J:TYR188 4.4 28.9 1.0 CG J:TYR188 4.5 28.1 1.0 C15 J:40P301 4.5 16.4 1.0 CE2 J:TYR188 4.5 30.0 1.0 O J:HOH506 4.6 17.5 1.0 CD1 J:TYR188 4.7 27.8 1.0 O I:HOH543 4.7 32.7 1.0 CZ J:TYR188 4.7 29.5 1.0 CE1 J:TYR188 4.8 29.2 1.0 O66 J:40P301 4.9 19.0 1.0 O J:HOH543 5.0 31.0 1.0

Y.Bourne, G.Sulzenbacher, Z.Radic, R.Araoz, M.Reynaud, E.Benoit, A.Zakarian, D.Servent, J.Molgo, P.Taylor, P.Marchot. Marine Macrocyclic Imines, Pinnatoxins A and G: Structural Determinants and Functional Properties to Distinguish Neuronal Alpha 7 From Muscle Alpha 12 Beta Gamma Delta Nachrs. Structure V. 23 1106 2015.
ISSN: ISSN 0969-2126
PubMed: 26004441
DOI: 10.1016/J.STR.2015.04.009