Chlorine in PDB 3ida: Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct

The structure of Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct, PDB code: 3ida was solved by J.J.G.Tesmer, M.R.Nance, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.59 / 1.60
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.280, 108.280, 227.212, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 19.5

The binding sites of Chlorine atom in the Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct (pdb code 3ida). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct, PDB code: 3ida:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl588 b:20.8 occ:1.00 O A:HOH1196 3.3 51.7 1.0 N A:LYS298 3.3 12.7 1.0 O A:HOH841 3.4 32.8 1.0 NH1 A:ARG472 3.4 15.9 1.0 O A:HOH627 3.6 36.3 1.0 O A:HOH1193 3.6 34.1 1.0 O A:LYS298 3.8 13.5 1.0 CD A:ARG297 3.8 11.2 1.0 CA A:ARG297 3.8 12.2 1.0 NH1 A:ARG297 3.9 12.1 1.0 C A:ARG297 4.1 12.4 1.0 CA A:LYS298 4.2 13.4 1.0 CB A:LYS298 4.4 14.1 1.0 C A:LYS298 4.4 12.9 1.0 O A:HOH1109 4.5 46.3 1.0 CZ A:ARG472 4.5 14.2 1.0 O A:ASP296 4.5 12.9 1.0 CG A:ARG297 4.6 11.2 1.0 NH2 A:ARG472 4.6 16.0 1.0 NE A:ARG297 4.6 11.7 1.0 CZ A:ARG297 4.7 12.3 1.0 CB A:ARG297 4.7 12.2 1.0 N A:ARG297 4.7 12.6 1.0 C A:ASP296 5.0 12.8 1.0

Chlorine binding site 2 out of 3 in the Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl595 b:27.8 occ:1.00 O A:HOH878 2.9 42.6 1.0 O A:HOH800 3.1 31.2 1.0 O A:HOH629 3.1 36.9 1.0 N A:TRP345 3.2 14.5 1.0 CD1 A:TRP345 3.7 13.9 1.0 CA A:GLU344 3.8 15.8 1.0 CB A:TRP345 4.0 14.2 1.0 C A:GLU344 4.0 15.1 1.0 CB A:ALA302 4.1 14.0 1.0 CA A:TRP345 4.1 14.6 1.0 CG A:TRP345 4.2 14.1 1.0 CB A:GLU344 4.3 16.2 1.0 O A:TRP345 4.6 15.3 1.0 CG A:GLU344 4.7 18.4 1.0 O A:ASP343 4.8 14.1 1.0 O A:HOH888 4.9 48.3 1.0 C A:TRP345 4.9 14.9 1.0 NE1 A:TRP345 4.9 13.9 1.0

Chlorine binding site 3 out of 3 in the Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Thermostable Cocaine Esterase with Mutations L169K and G173Q, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl596 b:53.9 occ:1.00 OG A:SER383 2.9 23.3 0.4 N A:GLY365 3.4 19.9 1.0 O A:HOH873 3.6 43.7 1.0 O A:HOH711 3.6 29.7 1.0 O A:HOH1282 4.0 46.9 1.0 CB A:SER383 4.1 23.2 0.4 CA A:GLY365 4.1 21.6 1.0 CB A:SER383 4.2 23.2 0.6 O A:HOH1030 4.2 21.6 1.0 O A:GLY365 4.3 22.7 1.0 C A:GLY365 4.3 22.6 1.0 CA A:GLY364 4.3 18.1 1.0 OG A:SER383 4.4 22.9 0.6 CA A:SER383 4.4 23.2 0.4 C A:GLY364 4.4 18.9 1.0 N A:GLY384 4.4 24.1 1.0 CA A:SER383 4.7 23.2 0.6 C A:SER383 4.8 23.6 0.4 N A:THR385 4.8 26.3 1.0 N A:THR385 4.9 20.0 0.0

R.L.Brim, M.R.Nance, D.W.Youngstrom, D.Narasimhan, C.G.Zhan, J.J.Tesmer, R.K.Sunahara, J.H.Woods. A Thermally Stable Form of Bacterial Cocaine Esterase: A Potential Therapeutic Agent For Treatment of Cocaine Abuse. Mol.Pharmacol. V. 77 593 2010.
ISSN: ISSN 0026-895X
PubMed: 20086035
DOI: 10.1124/MOL.109.060806