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Chlorine in PDB 3i2k: Cocaine Esterase, Wild Type, Bound to A Dtt Adduct

Protein crystallography data

The structure of Cocaine Esterase, Wild Type, Bound to A Dtt Adduct, PDB code: 3i2k 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) 20.00 / 1.51
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 105.513, 105.513, 222.377, 90.00, 90.00, 120.00
R / Rfree (%) 14.6 / 15.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cocaine Esterase, Wild Type, Bound to A Dtt Adduct (pdb code 3i2k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Cocaine Esterase, Wild Type, Bound to A Dtt Adduct, PDB code: 3i2k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3i2k

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Chlorine binding site 1 out of 6 in the Cocaine Esterase, Wild Type, Bound to A 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, Wild Type, Bound to A Dtt Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl588

b:17.3
occ:1.00
N A:LYS298 3.3 11.4 0.5
N A:LYS298 3.3 11.3 0.5
O A:HOH1047 3.3 30.4 1.0
NH1 A:ARG472 3.3 14.4 1.0
O A:HOH1368 3.3 40.8 1.0
O A:HOH1459 3.4 33.0 1.0
O A:LYS298 3.6 11.6 0.5
O A:HOH1367 3.6 33.3 1.0
O A:LYS298 3.7 11.4 0.5
CD A:ARG297 3.8 10.6 1.0
CA A:ARG297 3.8 10.4 1.0
NH1 A:ARG297 3.8 11.2 1.0
C A:ARG297 4.0 10.9 1.0
CA A:LYS298 4.2 11.8 0.5
CA A:LYS298 4.2 11.7 0.5
CB A:LYS298 4.3 12.5 0.5
C A:LYS298 4.3 11.2 0.5
C A:LYS298 4.4 11.1 0.5
CZ A:ARG472 4.4 13.2 1.0
O A:ASP296 4.4 11.0 1.0
O A:HOH1292 4.4 36.8 1.0
CB A:LYS298 4.4 12.2 0.5
CG A:ARG297 4.5 10.2 1.0
NH2 A:ARG472 4.5 15.9 1.0
NE A:ARG297 4.5 10.9 1.0
CZ A:ARG297 4.6 11.5 1.0
N A:ARG297 4.7 10.5 1.0
CB A:ARG297 4.7 10.1 1.0
C A:ASP296 4.9 10.8 1.0

Chlorine binding site 2 out of 6 in 3i2k

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Chlorine binding site 2 out of 6 in the Cocaine Esterase, Wild Type, Bound to A 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, Wild Type, Bound to A Dtt Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl589

b:24.6
occ:1.00
O A:HOH1020 2.9 30.5 1.0
N A:GLU83 3.1 15.9 1.0
NH1 A:ARG75 3.2 15.5 1.0
CA A:GLY82 3.5 15.6 1.0
CD A:ARG75 3.6 12.9 1.0
C A:GLY82 3.8 15.8 1.0
CB A:GLU83 4.0 17.3 1.0
O A:GLU83 4.0 14.9 1.0
CA A:GLU83 4.0 16.3 1.0
CG A:GLU83 4.0 21.9 1.0
CG A:ARG75 4.1 12.5 1.0
CZ A:ARG75 4.2 14.0 1.0
NE A:ARG75 4.4 13.2 1.0
CG2 A:VAL20 4.4 16.7 1.0
C A:GLU83 4.5 15.3 1.0
O A:HOH1341 4.5 38.1 1.0
O A:HOH623 4.6 35.1 1.0
N A:GLY82 4.9 15.8 1.0
OD2 A:ASP18 4.9 19.0 1.0
CG1 A:VAL20 4.9 16.0 1.0
O A:GLY82 5.0 15.9 1.0
O A:HOH811 5.0 42.6 1.0

Chlorine binding site 3 out of 6 in 3i2k

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Chlorine binding site 3 out of 6 in the Cocaine Esterase, Wild Type, Bound to A 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, Wild Type, Bound to A Dtt Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl590

b:24.9
occ:1.00
O A:HOH748 2.7 41.1 1.0
O A:HOH1461 2.9 45.7 1.0
O A:HOH1010 3.1 28.2 1.0
N A:TRP345 3.1 11.6 1.0
CD1 A:TRP345 3.6 12.5 1.0
CA A:GLU344 3.7 12.9 1.0
CB A:TRP345 3.9 11.7 1.0
C A:GLU344 3.9 12.2 1.0
CB A:ALA302 4.0 12.6 1.0
CA A:TRP345 4.1 11.8 1.0
CB A:GLU344 4.1 14.7 1.0
CG A:TRP345 4.2 11.7 1.0
O A:TRP345 4.5 13.4 1.0
CG A:GLU344 4.7 18.8 1.0
O A:ASP343 4.7 12.2 1.0
C A:TRP345 4.8 12.3 1.0
O A:HOH1090 4.8 47.1 1.0
NE1 A:TRP345 4.8 12.3 1.0
N A:GLU344 4.9 11.9 1.0

Chlorine binding site 4 out of 6 in 3i2k

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Chlorine binding site 4 out of 6 in the Cocaine Esterase, Wild Type, Bound to A 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, Wild Type, Bound to A Dtt Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl596

b:69.5
occ:1.00
NH1 A:ARG556 3.6 24.2 0.8
NH2 A:ARG556 3.7 23.0 0.8
CZ A:ARG556 4.1 23.1 0.8
NH1 A:ARG556 4.5 16.6 0.2
CZ A:ARG556 4.6 16.0 0.2
NH2 A:ARG556 4.7 16.0 0.2

Chlorine binding site 5 out of 6 in 3i2k

Go back to Chlorine Binding Sites List in 3i2k
Chlorine binding site 5 out of 6 in the Cocaine Esterase, Wild Type, Bound to A 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, Wild Type, Bound to A Dtt Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl597

b:70.5
occ:1.00
NH1 A:ARG182 3.7 37.3 1.0
NH2 A:ARG182 3.7 37.9 1.0
O A:HOH1449 3.9 37.2 1.0
CZ A:ARG182 4.2 36.7 1.0
O A:HOH733 4.5 44.4 1.0
NH1 A:ARG178 4.8 32.4 0.6

Chlorine binding site 6 out of 6 in 3i2k

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Chlorine binding site 6 out of 6 in the Cocaine Esterase, Wild Type, Bound to A 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, Wild Type, Bound to A Dtt Adduct within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl598

b:80.2
occ:1.00
O A:HOH1439 3.0 34.8 1.0
NE2 A:HIS563 3.5 22.3 1.0
O A:HOH702 3.6 49.2 1.0
O A:HOH1290 3.9 23.2 1.0
CD1 A:ILE500 4.1 16.9 1.0
CB A:ILE500 4.2 15.9 1.0
CD2 A:HIS563 4.4 21.2 1.0
CE1 A:HIS563 4.4 21.9 1.0
O A:HOH690 4.5 48.5 1.0
CG1 A:ILE500 4.6 16.6 1.0
O A:HOH799 4.7 46.6 1.0
CG2 A:ILE500 4.7 17.1 1.0

Reference:

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
Page generated: Fri Jul 11 06:11:28 2025

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