Chlorine in PDB 3i2h: Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct

The structure of Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct, PDB code: 3i2h 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)	19.98 / 1.65
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	105.438, 105.438, 222.188, 90.00, 90.00, 120.00
R / Rfree (%)	15.5 / 14.6

The binding sites of Chlorine atom in the Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct (pdb code 3i2h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct, PDB code: 3i2h:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Cocaine Esterase with Mutation L169K, 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 Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl588 b:23.0 occ:1.00 O A:HOH969 3.2 38.8 1.0 N A:LYS298 3.2 15.9 0.5 N A:LYS298 3.3 15.9 0.5 NH1 A:ARG472 3.3 18.7 1.0 O A:HOH1290 3.3 43.9 1.0 O A:HOH1379 3.5 47.2 1.0 O A:LYS298 3.6 15.7 0.5 O A:HOH1289 3.7 40.1 1.0 O A:LYS298 3.7 15.7 0.5 CD A:ARG297 3.7 15.7 1.0 CA A:ARG297 3.7 15.3 1.0 NH1 A:ARG297 3.9 16.7 1.0 C A:ARG297 4.0 15.6 1.0 CA A:LYS298 4.2 16.0 0.5 CA A:LYS298 4.2 16.0 0.5 CB A:LYS298 4.3 16.5 0.5 C A:LYS298 4.3 15.6 0.5 C A:LYS298 4.4 15.7 0.5 O A:ASP296 4.4 16.2 1.0 CZ A:ARG472 4.4 17.5 1.0 O A:HOH1214 4.4 43.8 1.0 CB A:LYS298 4.5 16.5 0.5 CG A:ARG297 4.5 14.4 1.0 NE A:ARG297 4.5 15.4 1.0 NH2 A:ARG472 4.6 19.3 1.0 CZ A:ARG297 4.6 16.4 1.0 N A:ARG297 4.6 15.6 1.0 CB A:ARG297 4.6 14.9 1.0 C A:ASP296 4.9 16.0 1.0 CE2 A:PHE468 4.9 17.5 1.0 O A:HOH1378 5.0 53.5 1.0

Chlorine binding site 2 out of 8 in the Cocaine Esterase with Mutation L169K, 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 Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl589 b:29.5 occ:1.00 O A:HOH942 2.9 37.6 1.0 O A:HOH772 2.9 49.9 1.0 N A:GLU83 3.1 21.1 1.0 NH1 A:ARG75 3.2 20.5 1.0 CA A:GLY82 3.5 20.7 1.0 CD A:ARG75 3.7 17.9 1.0 C A:GLY82 3.8 20.8 1.0 O A:GLU83 4.0 20.9 1.0 CA A:GLU83 4.0 21.6 1.0 CB A:GLU83 4.1 22.2 1.0 CG A:ARG75 4.2 17.7 1.0 CG A:GLU83 4.2 26.3 1.0 CZ A:ARG75 4.2 19.9 1.0 CG2 A:VAL20 4.4 21.9 1.0 NE A:ARG75 4.4 18.5 1.0 O A:HOH1263 4.5 44.0 1.0 C A:GLU83 4.5 20.8 1.0 O A:HOH623 4.6 40.4 1.0 N A:GLY82 4.9 20.6 1.0 OD2 A:ASP18 4.9 24.3 1.0 CG1 A:VAL20 4.9 22.0 1.0 O A:HOH729 4.9 59.9 1.0 O A:GLY82 5.0 21.0 1.0

Chlorine binding site 3 out of 8 in the Cocaine Esterase with Mutation L169K, 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 Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl590 b:30.8 occ:0.50 O A:PRO354 1.8 20.2 0.5 O A:HOH626 2.8 35.5 1.0 N A:ASP355 2.9 18.0 0.5 C A:PRO354 3.0 19.5 0.5 O A:HOH915 3.1 43.4 1.0 NH2 A:ARG574 3.1 28.8 0.5 CB A:ASP355 3.2 19.4 0.5 NH2 A:ARG574 3.3 26.4 0.5 CD A:PRO354 3.3 18.2 0.5 N A:PRO354 3.5 18.2 0.5 CB A:ASP355 3.6 20.2 0.5 CA A:ASP355 3.6 18.6 0.5 N A:PRO354 3.6 18.9 0.5 CG A:ASP355 3.7 21.1 0.5 CB A:LEU353 3.8 18.3 1.0 CA A:PRO354 3.8 19.3 0.5 CB A:PRO354 3.9 18.1 0.5 C A:PRO354 3.9 17.9 0.5 CG A:PRO354 3.9 18.0 0.5 CD A:PRO354 3.9 19.0 0.5 C A:LEU353 4.0 18.3 1.0 CA A:PRO354 4.0 18.0 0.5 N A:ASP355 4.0 19.9 0.5 OD2 A:ASP355 4.1 23.6 0.5 OD2 A:ASP355 4.1 21.9 0.5 CG A:ASP355 4.1 21.3 0.5 CB A:PRO354 4.1 19.3 0.5 CA A:ASP355 4.2 19.6 0.5 CZ A:ARG574 4.2 28.8 0.5 OD1 A:ASP355 4.2 24.4 0.5 CZ A:ARG574 4.2 26.4 0.5 NE A:ARG574 4.3 26.4 0.5 O A:HOH755 4.3 32.5 1.0 CA A:LEU353 4.3 18.3 1.0 C A:ASP355 4.4 19.1 0.5 CG A:LEU353 4.4 19.3 1.0 C A:ASP355 4.4 18.4 0.5 NE A:ARG574 4.5 28.9 0.5 O A:HOH625 4.5 52.2 1.0 CD2 A:LEU353 4.5 19.0 1.0 O A:LEU353 4.6 18.4 1.0 CG A:PRO354 4.6 19.0 0.5 O A:ASP355 4.7 19.1 0.5 OE1 A:GLU348 4.7 25.9 1.0 O A:HOH1259 4.8 30.0 1.0 N A:THR356 4.8 18.1 1.0 CD1 A:ILE572 4.8 21.8 1.0 OD1 A:ASP355 5.0 21.9 0.5

Chlorine binding site 4 out of 8 in the Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct


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 Mutation L169K, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl591 b:28.7 occ:1.00 O A:HOH1381 3.0 46.6 1.0 O A:HOH933 3.1 38.5 1.0 N A:TRP345 3.2 17.1 1.0 CD1 A:TRP345 3.7 17.2 1.0 CA A:GLU344 3.7 18.6 1.0 CB A:TRP345 3.9 16.7 1.0 C A:GLU344 4.0 17.7 1.0 CB A:ALA302 4.0 16.7 1.0 CA A:TRP345 4.1 16.9 1.0 CG A:TRP345 4.2 16.3 1.0 CB A:GLU344 4.2 19.0 1.0 O A:TRP345 4.5 17.7 1.0 CG A:GLU344 4.6 22.0 1.0 O A:HOH1012 4.7 43.2 1.0 O A:ASP343 4.7 16.6 1.0 C A:TRP345 4.8 17.3 1.0 NE1 A:TRP345 4.8 16.6 1.0 N A:GLU344 5.0 17.3 1.0

Chlorine binding site 5 out of 8 in the Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct


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 Mutation L169K, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl597 b:75.4 occ:1.00 NH1 A:ARG556 3.4 25.6 0.8 NH2 A:ARG556 3.4 25.5 0.8 CZ A:ARG556 3.9 24.8 0.8 NH2 A:ARG556 3.9 19.8 0.2 NH1 A:ARG556 4.0 19.9 0.2 CZ A:ARG556 4.1 19.5 0.2 NE A:ARG556 4.9 19.1 0.2

Chlorine binding site 6 out of 8 in the Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl598 b:81.2 occ:1.00 NH2 A:ARG182 3.7 42.0 1.0 NH1 A:ARG182 3.7 41.6 1.0 O A:HOH1371 3.9 45.0 1.0 CZ A:ARG182 4.2 41.1 1.0 NH1 A:ARG178 4.9 38.1 0.6

Chlorine binding site 7 out of 8 in the Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl599 b:70.7 occ:1.00 O A:HOH1361 3.0 38.7 1.0 NE2 A:HIS563 3.1 25.1 1.0 CD1 A:ILE500 3.9 21.1 1.0 CD2 A:HIS563 4.0 24.8 1.0 CE1 A:HIS563 4.1 25.2 1.0 CB A:ILE500 4.2 20.7 1.0 O A:HOH1212 4.2 28.2 1.0 CG1 A:ILE500 4.5 21.4 1.0 CG2 A:ILE500 4.5 20.6 1.0 O A:HOH690 4.7 51.0 1.0

Chlorine binding site 8 out of 8 in the Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Cocaine Esterase with Mutation L169K, Bound to Dtt Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:0.2 occ:1.00 NH1 A:ARG28 3.4 23.9 1.0 O A:HOH836 3.7 46.0 1.0 O A:HOH723 3.8 60.1 1.0 NH2 A:ARG28 3.8 22.8 1.0 O A:HOH654 3.8 66.3 1.0 CZ A:ARG28 4.0 22.8 1.0 O A:HOH722 4.4 62.7 1.0 O A:HOH833 4.7 44.0 1.0

D.Narasimhan, M.R.Nance, D.Gao, M.C.Ko, J.Macdonald, P.Tamburi, D.Yoon, D.M.Landry, J.H.Woods, C.G.Zhan, J.J.Tesmer, R.K.Sunahara. Structural Analysis of Thermostabilizing Mutations of Cocaine Esterase. Protein Eng.Des.Sel. V. 23 537 2010.
ISSN: ISSN 1741-0126
PubMed: 20436035
DOI: 10.1093/PROTEIN/GZQ025