Chlorine in PDB 4xk9: Crystal Structure of A-Achbp in Complex with Pinnatoxin G

The structure of Crystal Structure of A-Achbp in Complex with Pinnatoxin G, PDB code: 4xk9 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)	34.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	184.844, 142.918, 142.130, 90.00, 126.48, 90.00
R / Rfree (%)	19.9 / 21.1

The binding sites of Chlorine atom in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G (pdb code 4xk9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G, PDB code: 4xk9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G


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 G within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:49.0 occ:1.00 O A:HOH434 3.2 26.1 1.0 O A:HOH444 3.2 37.2 1.0 N A:TRP86 3.4 39.6 1.0 CE A:MET19 3.4 98.0 1.0 CB A:ILE85 3.7 44.0 1.0 CB A:TYR20 3.9 65.8 1.0 CA A:ILE85 3.9 44.0 1.0 CG2 A:ILE85 3.9 46.1 1.0 CD1 A:LEU62 4.0 49.6 1.0 CB A:TRP86 4.1 37.5 1.0 C A:ILE85 4.2 40.6 1.0 CD1 A:LEU65 4.3 55.7 1.0 CA A:TRP86 4.3 36.9 1.0 N A:TYR20 4.4 80.1 1.0 CD2 A:LEU65 4.5 59.2 1.0 CG A:LEU65 4.6 58.3 1.0 O A:TRP86 4.7 35.4 1.0 CA A:TYR20 4.7 70.2 1.0 CG A:TYR20 4.9 61.4 1.0 CB A:MET19 4.9 98.0 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G


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 G within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:39.8 occ:1.00 O B:HOH448 3.2 41.2 1.0 CE B:MET19 3.4 88.2 1.0 N B:TRP86 3.4 38.5 1.0 O B:HOH443 3.5 27.2 1.0 CB B:ILE85 3.7 40.6 1.0 CB B:TYR20 3.8 56.1 1.0 CA B:ILE85 3.9 41.3 1.0 CG2 B:ILE85 4.0 42.4 1.0 CD1 B:LEU62 4.0 44.1 1.0 CB B:TRP86 4.1 38.8 1.0 C B:ILE85 4.2 39.0 1.0 CD1 B:LEU65 4.2 42.0 1.0 N B:TYR20 4.3 68.2 1.0 CA B:TRP86 4.3 37.6 1.0 CD2 B:LEU65 4.4 43.6 1.0 CG B:LEU65 4.5 43.3 1.0 O B:TRP86 4.7 35.9 1.0 CA B:TYR20 4.7 60.8 1.0 CG B:TYR20 4.9 52.8 1.0 CB B:MET19 4.9 85.8 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A-Achbp in Complex with Pinnatoxin G within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:45.9 occ:1.00 O C:HOH426 3.2 34.8 1.0 N C:TRP86 3.4 38.5 1.0 O C:HOH427 3.4 30.6 1.0 CE C:MET19 3.5 75.5 1.0 CB C:ILE85 3.7 42.4 1.0 CB C:TYR20 3.8 58.4 1.0 CA C:ILE85 3.9 42.0 1.0 CD1 C:LEU62 4.0 48.6 1.0 CG2 C:ILE85 4.0 44.0 1.0 CB C:TRP86 4.0 37.9 1.0 C C:ILE85 4.2 39.4 1.0 CA C:TRP86 4.3 37.0 1.0 CD1 C:LEU65 4.3 52.5 1.0 N C:TYR20 4.4 68.5 1.0 CD2 C:LEU65 4.5 55.1 1.0 CG C:LEU65 4.6 54.4 1.0 O C:TRP86 4.6 35.3 1.0 CA C:TYR20 4.7 61.2 1.0 CG C:TYR20 4.8 55.1 1.0 CB C:MET19 5.0 78.0 1.0 CD2 C:TYR20 5.0 52.6 1.0 C C:TRP86 5.0 35.5 1.0 O C:TYR20 5.0 58.7 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A-Achbp in Complex with Pinnatoxin G within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl302 b:34.8 occ:1.00 O E:HOH418 3.2 34.9 1.0 O E:HOH501 3.2 41.4 1.0 O E:HOH446 3.3 26.5 1.0 N E:TRP86 3.4 36.6 1.0 CG E:MET19 3.8 72.1 1.0 CB E:ILE85 3.8 40.4 1.0 CB E:TYR20 3.8 53.9 1.0 CA E:ILE85 3.9 39.9 1.0 CG2 E:ILE85 4.0 41.6 1.0 CD1 E:LEU62 4.0 40.3 1.0 CB E:TRP86 4.1 36.6 1.0 C E:ILE85 4.2 37.6 1.0 N E:TYR20 4.2 62.6 1.0 CA E:TRP86 4.3 35.6 1.0 CD1 E:LEU65 4.3 40.4 1.0 CD2 E:LEU65 4.4 42.9 1.0 CG E:LEU65 4.6 42.5 1.0 CA E:TYR20 4.7 57.3 1.0 O E:TRP86 4.7 32.8 1.0 SD E:MET19 4.8 74.3 1.0 CG E:TYR20 4.9 50.9 1.0 CB E:MET19 4.9 71.7 1.0 CA E:MET19 5.0 71.5 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of A-Achbp in Complex with Pinnatoxin G within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:44.8 occ:1.00 O G:HOH434 3.2 40.7 1.0 N G:TRP86 3.3 38.7 1.0 O G:HOH443 3.3 32.4 1.0 CE G:MET19 3.4 94.3 1.0 CB G:ILE85 3.7 39.9 1.0 CB G:TYR20 3.8 66.5 1.0 CA G:ILE85 3.8 40.3 1.0 CB G:TRP86 3.9 38.3 1.0 CG2 G:ILE85 4.0 41.2 1.0 C G:ILE85 4.0 38.6 1.0 CD1 G:LEU62 4.1 50.0 1.0 CA G:TRP86 4.2 37.4 1.0 N G:TYR20 4.2 80.1 1.0 CD1 G:LEU65 4.5 53.9 1.0 CA G:TYR20 4.6 70.9 1.0 O G:TRP86 4.6 35.8 1.0 CD2 G:LEU65 4.7 56.2 1.0 CB G:MET19 4.8 95.8 1.0 CG G:LEU65 4.8 55.8 1.0 CG G:TYR20 4.8 62.5 1.0 O G:TYR20 4.9 65.1 1.0 C G:TRP86 4.9 35.9 1.0 SD G:MET19 5.0 99.7 1.0 CD2 G:TYR20 5.0 58.2 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of A-Achbp in Complex with Pinnatoxin G within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl302 b:35.7 occ:1.00 O H:HOH442 3.1 31.1 1.0 O H:HOH443 3.2 21.1 1.0 N H:TRP86 3.3 35.5 1.0 CB H:ILE85 3.7 37.8 1.0 CG H:MET19 3.8 77.1 1.0 CB H:TYR20 3.8 52.1 1.0 CA H:ILE85 3.9 37.7 1.0 CB H:TRP86 4.0 35.1 1.0 CG2 H:ILE85 4.0 38.6 1.0 CD1 H:LEU62 4.1 41.2 1.0 C H:ILE85 4.1 35.9 1.0 N H:TYR20 4.2 62.8 1.0 CA H:TRP86 4.3 34.4 1.0 CD1 H:LEU65 4.4 39.4 1.0 CD2 H:LEU65 4.5 40.8 1.0 CG H:LEU65 4.6 40.7 1.0 CA H:TYR20 4.6 55.5 1.0 O H:TRP86 4.7 33.7 1.0 CG H:TYR20 4.9 49.3 1.0 SD H:MET19 4.9 81.5 1.0 CB H:MET19 4.9 75.3 1.0 CA H:MET19 5.0 73.9 1.0 O H:TYR20 5.0 51.8 1.0 C H:TRP86 5.0 33.2 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of A-Achbp in Complex with Pinnatoxin G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of A-Achbp in Complex with Pinnatoxin G within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:40.6 occ:1.00 O J:HOH437 3.2 36.3 1.0 O J:HOH431 3.3 25.6 1.0 N J:TRP86 3.3 35.7 1.0 CE J:MET19 3.4 73.2 1.0 CB J:ILE85 3.7 37.7 1.0 CB J:TYR20 3.8 53.8 1.0 CA J:ILE85 3.9 37.6 1.0 CB J:TRP86 4.0 35.8 1.0 CG2 J:ILE85 4.0 39.0 1.0 CD1 J:LEU62 4.1 43.4 1.0 C J:ILE85 4.1 35.7 1.0 N J:TYR20 4.2 61.8 1.0 CA J:TRP86 4.2 34.8 1.0 CD1 J:LEU65 4.4 41.1 1.0 CD2 J:LEU65 4.6 43.1 1.0 CA J:TYR20 4.6 56.3 1.0 O J:TRP86 4.7 33.9 1.0 CG J:LEU65 4.7 42.7 1.0 CB J:MET19 4.8 72.8 1.0 CG J:TYR20 4.9 51.9 1.0 O J:TYR20 5.0 49.9 1.0 SD J:MET19 5.0 77.1 1.0 C J:TRP86 5.0 33.6 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