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Chlorine in PDB 3i2j: Cocaine Esterase, Wild Type, Without A Ligand

Protein crystallography data

The structure of Cocaine Esterase, Wild Type, Without A Ligand, PDB code: 3i2j 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 / 2.01
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 105.801, 105.801, 222.238, 90.00, 90.00, 120.00
R / Rfree (%) 16.7 / 17.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cocaine Esterase, Wild Type, Without A Ligand (pdb code 3i2j). 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, Without A Ligand, PDB code: 3i2j:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3i2j

Go back to Chlorine Binding Sites List in 3i2j
Chlorine binding site 1 out of 6 in the Cocaine Esterase, Wild Type, Without A Ligand


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, Without A Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl588

b:28.7
occ:1.00
N A:LYS298 3.2 20.7 0.5
N A:LYS298 3.2 20.6 0.5
O A:HOH870 3.3 39.0 1.0
NH1 A:ARG472 3.4 23.3 1.0
O A:HOH1145 3.6 38.7 1.0
O A:HOH1146 3.6 54.5 1.0
O A:LYS298 3.6 20.5 0.5
O A:LYS298 3.7 20.6 0.5
CA A:ARG297 3.8 20.5 1.0
CD A:ARG297 3.8 20.0 1.0
NH1 A:ARG297 3.9 20.4 1.0
C A:ARG297 4.0 20.6 1.0
CA A:LYS298 4.1 21.0 0.5
CA A:LYS298 4.2 20.8 0.5
CB A:LYS298 4.3 21.5 0.5
C A:LYS298 4.3 20.5 0.5
C A:LYS298 4.3 20.6 0.5
CZ A:ARG472 4.4 23.0 1.0
CB A:LYS298 4.4 21.1 0.5
O A:ASP296 4.4 21.0 1.0
NH2 A:ARG472 4.5 24.6 1.0
CG A:ARG297 4.6 19.7 1.0
NE A:ARG297 4.7 19.6 1.0
N A:ARG297 4.7 20.6 1.0
CZ A:ARG297 4.7 20.4 1.0
CB A:ARG297 4.7 20.5 1.0
CD A:LYS298 4.9 24.4 0.5
C A:ASP296 4.9 20.9 1.0

Chlorine binding site 2 out of 6 in 3i2j

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Chlorine binding site 2 out of 6 in the Cocaine Esterase, Wild Type, Without A Ligand


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, Without A Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl589

b:37.1
occ:1.00
O A:HOH748 2.9 52.1 1.0
O A:HOH1218 3.0 51.3 1.0
N A:TRP345 3.2 20.9 1.0
CA A:GLU344 3.7 21.9 1.0
CD1 A:TRP345 3.8 20.2 1.0
C A:GLU344 4.0 21.2 1.0
CB A:TRP345 4.0 20.9 1.0
CB A:ALA302 4.1 21.5 1.0
CA A:TRP345 4.1 21.3 1.0
CB A:GLU344 4.2 21.5 1.0
CG A:TRP345 4.3 20.9 1.0
O A:HOH906 4.3 44.4 1.0
O A:TRP345 4.5 21.8 1.0
CG A:GLU344 4.5 23.9 1.0
O A:ASP343 4.7 21.0 1.0
C A:TRP345 4.8 21.9 1.0
N A:GLU344 5.0 20.8 1.0
NE1 A:TRP345 5.0 20.2 1.0

Chlorine binding site 3 out of 6 in 3i2j

Go back to Chlorine Binding Sites List in 3i2j
Chlorine binding site 3 out of 6 in the Cocaine Esterase, Wild Type, Without A Ligand


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, Without A Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl594

b:77.4
occ:1.00
NH1 A:ARG556 3.3 27.5 0.8
NH2 A:ARG556 3.5 27.5 0.8
CZ A:ARG556 3.9 27.7 0.8
NH1 A:ARG556 4.2 23.4 0.2
CZ A:ARG556 4.3 23.6 0.2
NH2 A:ARG556 4.3 23.2 0.2
NE A:ARG556 4.9 23.1 0.2

Chlorine binding site 4 out of 6 in 3i2j

Go back to Chlorine Binding Sites List in 3i2j
Chlorine binding site 4 out of 6 in the Cocaine Esterase, Wild Type, Without A Ligand


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, Without A Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl595

b:71.2
occ:1.00
NH1 A:ARG182 3.7 49.3 1.0
NH2 A:ARG182 3.8 50.0 1.0
O A:HOH1212 3.8 49.8 1.0
CZ A:ARG182 4.2 49.2 1.0
NH1 A:ARG178 4.6 43.1 0.5

Chlorine binding site 5 out of 6 in 3i2j

Go back to Chlorine Binding Sites List in 3i2j
Chlorine binding site 5 out of 6 in the Cocaine Esterase, Wild Type, Without A Ligand


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, Without A Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl596

b:70.0
occ:1.00
NE2 A:HIS563 3.3 30.2 1.0
O A:HOH1204 3.5 39.1 1.0
CD1 A:ILE500 3.9 26.2 1.0
CD2 A:HIS563 4.2 29.8 1.0
CE1 A:HIS563 4.3 30.4 1.0
O A:HOH1090 4.3 28.3 1.0
CB A:ILE500 4.3 26.6 1.0
CG1 A:ILE500 4.6 26.5 1.0
CG2 A:ILE500 4.7 25.9 1.0

Chlorine binding site 6 out of 6 in 3i2j

Go back to Chlorine Binding Sites List in 3i2j
Chlorine binding site 6 out of 6 in the Cocaine Esterase, Wild Type, Without A Ligand


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, Without A Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl597

b:90.7
occ:1.00
NH1 A:ARG28 3.5 26.8 1.0
NH2 A:ARG28 3.8 26.9 1.0
O A:HOH839 3.9 47.6 1.0
CZ A:ARG28 4.1 27.2 1.0
O A:HOH722 4.5 54.8 1.0
O A:HOH836 4.8 41.3 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 06:11:06 2025

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