Chlorine in PDB 3pui: Cocaine Esterase with Mutations G4C, S10C

The structure of Cocaine Esterase with Mutations G4C, S10C, PDB code: 3pui was solved by M.R.Nance, J.J.G.Tesmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.53
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	105.670, 105.670, 222.406, 90.00, 90.00, 120.00
R / Rfree (%)	15.5 / 17.7

The structure of Cocaine Esterase with Mutations G4C, S10C also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Cocaine Esterase with Mutations G4C, S10C (pdb code 3pui). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Cocaine Esterase with Mutations G4C, S10C, PDB code: 3pui:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Cocaine Esterase with Mutations G4C, S10C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cocaine Esterase with Mutations G4C, S10C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl588 b:19.5 occ:1.00 N A:LYS298 3.2 12.2 0.6 N A:LYS298 3.2 11.8 0.4 O A:HOH1139 3.2 32.8 1.0 O A:HOH1181 3.3 36.2 1.0 NH1 A:ARG472 3.3 16.4 1.0 O A:HOH1000 3.3 30.7 1.0 O A:LYS298 3.6 12.7 0.6 O A:LYS298 3.6 12.2 0.4 O A:HOH1046 3.7 36.4 1.0 CA A:ARG297 3.8 11.6 1.0 NH1 A:ARG297 3.8 12.7 1.0 CD A:ARG297 3.8 11.3 1.0 C A:ARG297 4.0 11.8 1.0 CA A:LYS298 4.1 12.6 0.6 CA A:LYS298 4.1 11.9 0.4 CB A:LYS298 4.2 13.3 0.6 C A:LYS298 4.3 12.4 0.6 C A:LYS298 4.3 11.9 0.4 CB A:LYS298 4.3 12.1 0.4 CZ A:ARG472 4.4 15.5 1.0 CG A:LYS298 4.4 14.6 0.6 O A:ASP296 4.5 12.5 1.0 CG A:ARG297 4.5 10.7 1.0 NH2 A:ARG472 4.6 17.0 1.0 NE A:ARG297 4.6 10.8 1.0 CZ A:ARG297 4.6 11.9 1.0 N A:ARG297 4.7 11.6 1.0 CB A:ARG297 4.7 11.0 1.0 C A:ASP296 4.9 11.9 1.0

Chlorine binding site 2 out of 5 in the Cocaine Esterase with Mutations G4C, S10C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cocaine Esterase with Mutations G4C, S10C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl589 b:52.2 occ:1.00 O A:HOH1268 2.8 52.8 1.0 N A:GLY365 3.3 19.5 1.0 O A:HOH791 3.7 20.9 1.0 CB A:SER383 3.8 24.5 1.0 O A:HOH785 4.0 31.0 1.0 O A:HOH1266 4.0 46.7 1.0 O A:GLY365 4.1 22.9 1.0 OG1 A:THR385 4.1 31.1 1.0 CA A:GLY365 4.1 21.2 1.0 CA A:GLY364 4.1 16.5 1.0 OG A:SER383 4.1 25.8 1.0 C A:GLY365 4.2 22.5 1.0 C A:GLY364 4.2 17.8 1.0 N A:GLY384 4.4 26.4 1.0 CA A:SER383 4.4 24.4 1.0 NH1 A:ARG559 4.7 19.7 1.0 N A:THR385 4.7 28.4 1.0 O A:THR385 4.8 28.2 1.0 C A:SER383 4.8 25.3 1.0 N A:SER366 5.0 23.5 0.7

Chlorine binding site 3 out of 5 in the Cocaine Esterase with Mutations G4C, S10C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cocaine Esterase with Mutations G4C, S10C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl590 b:30.8 occ:1.00 O A:HOH909 2.8 31.6 1.0 O A:HOH829 2.8 25.4 1.0 N A:ALA302 3.0 14.4 1.0 CB A:ALA302 3.3 15.0 1.0 N A:ILE301 3.3 14.1 1.0 C A:GLY300 3.6 13.5 1.0 CA A:GLY300 3.7 13.3 1.0 O A:HOH1060 3.7 52.3 1.0 CA A:ALA302 3.7 14.3 1.0 O A:HOH979 3.8 42.9 1.0 CG1 A:ILE301 4.0 17.8 1.0 C A:ILE301 4.0 14.7 1.0 CA A:ILE301 4.1 15.0 1.0 O A:GLY300 4.4 13.7 1.0 O A:HOH1217 4.6 37.5 1.0 CB A:ILE301 4.7 15.9 1.0 O A:PHE299 4.7 12.9 1.0 C A:ALA302 4.8 14.0 1.0 N A:ALA303 4.8 13.3 1.0 N A:GLY300 4.9 12.8 1.0

Chlorine binding site 4 out of 5 in the Cocaine Esterase with Mutations G4C, S10C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cocaine Esterase with Mutations G4C, S10C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl591 b:25.4 occ:1.00 O A:HOH904 2.8 52.7 1.0 O A:HOH1060 2.9 52.3 1.0 O A:HOH1013 3.1 33.8 1.0 N A:TRP345 3.2 12.8 1.0 CD1 A:TRP345 3.7 13.1 1.0 CA A:GLU344 3.7 14.1 1.0 CB A:ALA302 3.9 15.0 1.0 CB A:TRP345 4.0 12.7 1.0 C A:GLU344 4.0 13.4 1.0 O A:HOH914 4.1 45.3 1.0 CA A:TRP345 4.1 13.0 1.0 CB A:GLU344 4.1 15.3 1.0 CG A:TRP345 4.2 12.2 1.0 O A:TRP345 4.5 14.2 1.0 CG A:GLU344 4.7 19.0 1.0 O A:ASP343 4.7 13.7 1.0 C A:TRP345 4.8 13.4 1.0 O A:HOH1237 4.9 50.4 1.0 NE1 A:TRP345 4.9 13.4 1.0 N A:GLU344 4.9 13.5 1.0

Chlorine binding site 5 out of 5 in the Cocaine Esterase with Mutations G4C, S10C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Cocaine Esterase with Mutations G4C, S10C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl593 b:30.1 occ:1.00 O A:HOH697 2.7 32.0 1.0 N A:ASP470 3.0 15.4 1.0 CG A:ASP470 3.2 18.1 1.0 CB A:ASP470 3.3 16.8 1.0 OD2 A:ASP470 3.3 17.4 1.0 NH2 A:ARG472 3.3 17.0 1.0 CD A:PRO469 3.7 12.9 1.0 N A:PRO469 3.7 13.0 1.0 CA A:ASP470 3.7 16.3 1.0 CB A:PHE468 3.7 11.7 1.0 OD1 A:ASP470 3.8 22.7 1.0 O A:HOH1140 3.9 36.0 1.0 CB A:PRO469 3.9 13.3 1.0 C A:PRO469 4.0 14.7 1.0 CD2 A:PHE468 4.0 12.6 1.0 CA A:PRO469 4.1 13.6 1.0 CG A:PRO469 4.2 13.1 1.0 C A:PHE468 4.3 12.4 1.0 CZ A:ARG472 4.3 15.5 1.0 CG A:PHE468 4.4 12.1 1.0 NE A:ARG472 4.5 15.6 1.0 CA A:PHE468 4.6 11.9 1.0 C A:ASP470 4.9 16.3 1.0 O A:HOH1000 4.9 30.7 1.0

D.Narasimhan, G.T.Collins, M.R.Nance, J.Nichols, E.Edwald, J.Chan, M.C.Ko, J.H.Woods, J.J.Tesmer, R.K.Sunahara. Subunit Stabilization and Polyethylene Glycolation of Cocaine Esterase Improves in Vivo Residence Time. Mol.Pharmacol. V. 80 1056 2011.
ISSN: ISSN 0026-895X
PubMed: 21890748
DOI: 10.1124/MOL.111.074997