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Chlorine in PDB 3dgq: Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta

Enzymatic activity of Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta

All present enzymatic activity of Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta:
2.5.1.18;

Protein crystallography data

The structure of Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta, PDB code: 3dgq was solved by L.J.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.53 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 77.930, 90.330, 68.960, 90.00, 98.88, 90.00
R / Rfree (%) 19.5 / 22.7

Other elements in 3dgq:

The structure of Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta (pdb code 3dgq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta, PDB code: 3dgq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3dgq

Go back to Chlorine Binding Sites List in 3dgq
Chlorine binding site 1 out of 4 in the Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:7.3
occ:0.30
 C11 A:EAA211 0.5 33.2 0.3
C8 A:EAA211 1.8 34.8 0.3
C7 A:EAA211 2.8 35.6 0.3
O A:HOH244 2.9 16.7 1.0
C9 A:EAA211 2.9 34.6 0.3
O A:HOH417 3.1 5.5 0.3
O A:HOH323 3.2 18.3 1.0
O1 A:EAA211 3.3 34.6 0.3
CG A:ARG13 3.8 13.1 1.0
C10 A:EAA211 3.8 34.2 0.3
N A:ARG13 3.8 10.9 1.0
CD1 A:ILE104 3.9 17.9 1.0
C4 A:EAA211 3.9 36.1 0.3
OH A:TYR7 4.0 13.7 1.0
CA A:GLY12 4.0 11.8 1.0
CG1 A:ILE104 4.1 15.9 1.0
CL2 A:EAA211 4.1 36.9 0.3
C A:GLY12 4.2 10.8 1.0
CD A:ARG13 4.3 12.4 1.0
O A:HOH418 4.4 8.8 0.3
CB A:ARG13 4.4 11.2 1.0
NE A:ARG13 4.4 14.2 1.0
C3 A:EAA211 4.5 36.1 0.3
O A:HOH321 4.6 15.4 1.0
O A:HOH419 4.6 18.8 0.3
CA A:ARG13 4.6 11.2 1.0
OH A:TYR108 4.6 18.5 1.0
CE2 A:TYR108 4.7 18.8 1.0
CG2 A:ILE104 4.9 16.9 1.0

Chlorine binding site 2 out of 4 in 3dgq

Go back to Chlorine Binding Sites List in 3dgq
Chlorine binding site 2 out of 4 in the Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl211

b:36.7
occ:0.30
 CL1 A:EAA211 0.0 36.7 0.3
C2 A:EAA211 1.8 36.2 0.3
C3 A:EAA211 2.8 36.1 0.3
C1 A:EAA211 2.8 36.5 0.3
O2 A:EAA211 3.1 36.3 0.3
CL2 A:EAA211 3.2 36.9 0.3
CD1 A:TYR108 3.6 20.5 1.0
C12 A:EAA211 3.7 36.4 0.3
CE1 A:TYR108 3.9 19.6 1.0
CG A:TYR108 4.0 19.8 1.0
C6 A:EAA211 4.1 36.6 0.3
C4 A:EAA211 4.2 36.1 0.3
CZ A:TYR108 4.5 20.4 1.0
CB A:TYR108 4.5 21.3 1.0
CD2 A:TYR108 4.5 20.4 1.0
C5 A:EAA211 4.6 36.5 0.3
CE2 A:TYR108 4.7 18.8 1.0

Chlorine binding site 3 out of 4 in 3dgq

Go back to Chlorine Binding Sites List in 3dgq
Chlorine binding site 3 out of 4 in the Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl211

b:36.9
occ:0.30
 CL2 A:EAA211 0.0 36.9 0.3
C3 A:EAA211 1.8 36.1 0.3
O A:HOH419 2.4 18.8 0.3
C2 A:EAA211 2.8 36.2 0.3
C4 A:EAA211 2.9 36.1 0.3
C9 A:EAA211 3.1 34.6 0.3
C8 A:EAA211 3.1 34.8 0.3
CL1 A:EAA211 3.2 36.7 0.3
C7 A:EAA211 3.4 35.6 0.3
CZ A:TYR108 3.4 20.4 1.0
OH A:TYR108 3.5 18.5 1.0
CE2 A:TYR108 3.8 18.8 1.0
C11 A:EAA211 3.8 33.2 0.3
CE1 A:TYR108 3.9 19.6 1.0
O A:HOH417 3.9 5.5 0.3
CL A:CL210 4.1 7.3 0.3
C5 A:EAA211 4.2 36.5 0.3
C1 A:EAA211 4.2 36.5 0.3
O A:HOH244 4.4 16.7 1.0
CD2 A:TYR108 4.5 20.4 1.0
C10 A:EAA211 4.5 34.2 0.3
CD1 A:TYR108 4.5 20.5 1.0
O1 A:EAA211 4.6 34.6 0.3
C6 A:EAA211 4.7 36.6 0.3
CG A:TYR108 4.8 19.8 1.0

Chlorine binding site 4 out of 4 in 3dgq

Go back to Chlorine Binding Sites List in 3dgq
Chlorine binding site 4 out of 4 in the Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Glutathione Transferase Pi Enzyme in Complex with the Bifunctional Inhibitor, Etharapta within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl211

b:21.6
occ:0.70
 O B:HOH232 2.9 17.1 1.0
O B:HOH243 3.3 20.1 1.0
O B:HOH471 3.3 20.1 1.0
CG B:ARG13 3.6 13.4 1.0
CD1 B:ILE104 3.6 16.6 1.0
N B:ARG13 3.7 12.1 1.0
CA B:GLY12 3.9 13.4 1.0
OH B:TYR7 3.9 15.0 1.0
CG1 B:ILE104 4.1 14.3 1.0
C B:GLY12 4.1 12.8 1.0
O B:HOH456 4.4 7.2 0.3
CB B:ARG13 4.4 12.9 1.0
CD B:ARG13 4.4 15.2 1.0
O B:HOH236 4.4 15.9 1.0
NE B:ARG13 4.5 16.2 1.0
CA B:ARG13 4.6 12.2 1.0
CE2 B:TYR108 4.6 17.0 1.0
OH B:TYR108 4.6 20.0 1.0
CG2 B:ILE104 4.9 15.9 1.0
ND2 B:ASN204 4.9 13.6 1.0

Reference:

W.H.Ang, L.J.Parker, A.De Luca, L.Juillerat-Jeanneret, C.J.Morton, M.Lo Bello, M.W.Parker, P.J.Dyson. Rational Design of An Organometallic Glutathione Transferase Inhibitor Angew.Chem.Int.Ed.Engl. V. 48 3854 2009.
ISSN: ISSN 1433-7851
PubMed: 19396894
DOI: 10.1002/ANIE.200900185
Page generated: Sat Jul 20 18:13:42 2024

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