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Chlorine in PDB 3gss: Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate

Enzymatic activity of Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate

All present enzymatic activity of Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate:
2.5.1.18;

Protein crystallography data

The structure of Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate, PDB code: 3gss was solved by A.J.Oakley, J.Rossjohn, M.W.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 1.90
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 77.657, 89.347, 68.596, 90.00, 97.44, 90.00
R / Rfree (%) 20.6 / 23.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate (pdb code 3gss). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate, PDB code: 3gss:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3gss

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Chlorine binding site 1 out of 4 in the Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl212

b:32.4
occ:1.00
 CL1 A:EAA212 0.0 32.4 1.0
C2 A:EAA212 1.8 32.8 1.0
C3 A:EAA212 2.8 30.8 1.0
C1 A:EAA212 2.8 34.7 1.0
O2 A:EAA212 3.0 38.2 1.0
CL2 A:EAA212 3.1 28.4 1.0
OXT A:EAA212 3.3 46.1 1.0
CB A:TYR108 3.8 14.5 1.0
C12 A:EAA212 3.8 42.6 1.0
O A:HOH401 3.8 42.6 1.0
C13 A:EAA212 4.0 44.5 1.0
CG A:TYR108 4.0 14.2 1.0
C6 A:EAA212 4.1 33.5 1.0
C4 A:EAA212 4.1 30.0 1.0
O A:HOH371 4.2 21.3 1.0
CD2 A:TYR108 4.3 13.9 1.0
C5 A:EAA212 4.6 31.4 1.0
CD1 A:TYR108 4.7 13.1 1.0

Chlorine binding site 2 out of 4 in 3gss

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Chlorine binding site 2 out of 4 in the Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl212

b:28.4
occ:1.00
 CL2 A:EAA212 0.0 28.4 1.0
C3 A:EAA212 1.8 30.8 1.0
C2 A:EAA212 2.7 32.8 1.0
C4 A:EAA212 2.8 30.0 1.0
O1 A:EAA212 3.0 27.5 1.0
CL1 A:EAA212 3.1 32.4 1.0
C7 A:EAA212 3.2 28.0 1.0
O A:HOH345 3.4 16.8 1.0
CG2 A:ILE104 3.6 9.6 1.0
CD2 A:TYR108 3.8 13.9 1.0
O A:HOH231 3.8 10.8 1.0
CE2 A:TYR108 3.8 13.0 1.0
CB2 A:GSH211 4.0 15.9 1.0
C1 A:EAA212 4.1 34.7 1.0
C5 A:EAA212 4.1 31.4 1.0
O A:HOH371 4.2 21.3 1.0
CG A:TYR108 4.4 14.2 1.0
OE1 A:GSH211 4.4 9.3 1.0
CZ A:TYR108 4.5 13.9 1.0
C6 A:EAA212 4.6 33.5 1.0
C8 A:EAA212 4.7 25.4 1.0
CA2 A:GSH211 4.7 14.5 1.0
CD1 A:TYR108 5.0 13.1 1.0

Chlorine binding site 3 out of 4 in 3gss

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Chlorine binding site 3 out of 4 in the Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl211

b:33.1
occ:1.00
 CL1 B:EAA211 0.0 33.1 1.0
C2 B:EAA211 1.8 33.0 1.0
C3 B:EAA211 2.8 31.3 1.0
C1 B:EAA211 2.8 34.9 1.0
O2 B:EAA211 3.0 38.5 1.0
CL2 B:EAA211 3.1 31.4 1.0
OXT B:EAA211 3.3 46.3 1.0
O B:HOH284 3.5 30.8 1.0
CB B:TYR108 3.8 12.9 1.0
C12 B:EAA211 3.8 42.4 1.0
CG B:TYR108 4.0 14.5 1.0
C13 B:EAA211 4.0 44.4 1.0
C6 B:EAA211 4.1 33.7 1.0
C4 B:EAA211 4.1 30.3 1.0
O B:HOH385 4.3 41.2 1.0
CD2 B:TYR108 4.3 13.8 1.0
O B:HOH361 4.3 23.4 1.0
C5 B:EAA211 4.6 31.8 1.0
CD1 B:TYR108 4.6 13.9 1.0
CG2 B:ILE104 5.0 8.9 1.0

Chlorine binding site 4 out of 4 in 3gss

Go back to Chlorine Binding Sites List in 3gss
Chlorine binding site 4 out of 4 in the Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid- Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl211

b:31.4
occ:1.00
 CL2 B:EAA211 0.0 31.4 1.0
C3 B:EAA211 1.8 31.3 1.0
C2 B:EAA211 2.7 33.0 1.0
C4 B:EAA211 2.8 30.3 1.0
O1 B:EAA211 3.0 27.9 1.0
CL1 B:EAA211 3.1 33.1 1.0
C7 B:EAA211 3.2 27.8 1.0
O B:HOH340 3.3 17.1 1.0
CG2 B:ILE104 3.6 8.9 1.0
O B:HOH243 3.7 11.5 1.0
O B:HOH385 3.7 41.2 1.0
CE2 B:TYR108 3.9 13.9 1.0
CD2 B:TYR108 3.9 13.8 1.0
CB2 B:GSH210 4.0 16.7 1.0
C1 B:EAA211 4.1 34.9 1.0
C5 B:EAA211 4.1 31.8 1.0
O B:HOH361 4.1 23.4 1.0
OE1 B:GSH210 4.4 9.9 1.0
CZ B:TYR108 4.4 14.9 1.0
CG B:TYR108 4.4 14.5 1.0
C6 B:EAA211 4.6 33.7 1.0
C8 B:EAA211 4.7 25.6 1.0
CA2 B:GSH210 4.7 15.1 1.0
CE1 B:TYR108 4.9 13.2 1.0
CD1 B:TYR108 4.9 13.9 1.0
OH B:TYR108 5.0 13.9 1.0

Reference:

A.J.Oakley, J.Rossjohn, M.Lo Bello, A.M.Caccuri, G.Federici, M.W.Parker. The Three-Dimensional Structure of the Human Pi Class Glutathione Transferase P1-1 in Complex with the Inhibitor Ethacrynic Acid and Its Glutathione Conjugate. Biochemistry V. 36 576 1997.
ISSN: ISSN 0006-2960
PubMed: 9012673
DOI: 10.1021/BI962316I
Page generated: Fri Jul 11 05:45:37 2025

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