Chlorine in PDB 2gss: Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid

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

The structure of Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid, PDB code: 2gss 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 (°)	77.547, 90.004, 68.883, 90.00, 97.69, 90.00
R / Rfree (%)	20.9 / 22.9

The binding sites of Chlorine atom in the Human Glutathione S-Transferase P1-1 in Complex with Ethacrynic Acid (pdb code 2gss). 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, PDB code: 2gss:
Jump to Chlorine binding site number: 1; 2; 3; 4;

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl0 b:28.2 occ:1.00 CL1 A:EAA0 0.0 28.2 1.0 C2 A:EAA0 1.7 31.1 1.0 C1 A:EAA0 2.7 31.3 1.0 C3 A:EAA0 2.7 33.0 1.0 O2 A:EAA0 2.8 30.0 1.0 OH A:TYR7 3.1 16.2 1.0 CL2 A:EAA0 3.1 33.2 1.0 O A:HOH349 3.4 20.4 1.0 O A:HOH238 3.6 17.0 1.0 O A:HOH291 3.7 21.5 1.0 CZ A:TYR7 3.9 17.1 1.0 CG2 A:VAL10 3.9 14.7 1.0 C6 A:EAA0 4.0 32.0 1.0 OH A:TYR108 4.0 18.7 1.0 C4 A:EAA0 4.0 34.4 1.0 CD2 A:PHE8 4.2 22.7 1.0 C12 A:EAA0 4.2 29.1 1.0 OXT A:EAA0 4.4 28.1 1.0 CE1 A:TYR7 4.4 17.0 1.0 C5 A:EAA0 4.5 33.6 1.0 CE2 A:TYR7 4.6 15.4 1.0 CE2 A:PHE8 4.7 23.2 1.0 CZ A:TYR108 4.8 20.9 1.0 C13 A:EAA0 4.8 29.4 1.0 CA A:GLY12 5.0 15.0 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl0 b:33.2 occ:1.00 CL2 A:EAA0 0.0 33.2 1.0 C3 A:EAA0 1.7 33.0 1.0 C2 A:EAA0 2.7 31.1 1.0 C4 A:EAA0 2.7 34.4 1.0 C7 A:EAA0 3.1 36.8 1.0 CL1 A:EAA0 3.1 28.2 1.0 O1 A:EAA0 3.3 36.4 1.0 CA A:GLY205 3.7 22.0 1.0 CD2 A:PHE8 3.8 22.7 1.0 C8 A:EAA0 4.0 38.3 1.0 CB A:PHE8 4.0 19.6 1.0 CG A:PHE8 4.0 22.0 1.0 C5 A:EAA0 4.0 33.6 1.0 O A:HOH333 4.0 20.6 1.0 C1 A:EAA0 4.0 31.3 1.0 CG1 A:VAL10 4.0 14.5 1.0 CG2 A:VAL10 4.1 14.7 1.0 C9 A:EAA0 4.1 39.4 1.0 N A:GLY205 4.1 20.2 1.0 OH A:TYR108 4.2 18.7 1.0 C6 A:EAA0 4.5 32.0 1.0 CE2 A:PHE8 4.5 23.2 1.0 CB A:VAL10 4.7 15.7 1.0 C10 A:EAA0 4.8 40.5 1.0 C A:GLY205 4.9 24.2 1.0 CD1 A:PHE8 4.9 22.4 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl0 b:30.3 occ:1.00 CL1 B:EAA0 0.0 30.3 1.0 C2 B:EAA0 1.7 32.3 1.0 C1 B:EAA0 2.7 32.2 1.0 C3 B:EAA0 2.7 33.4 1.0 O2 B:EAA0 2.8 30.8 1.0 OH B:TYR7 3.1 16.9 1.0 CL2 B:EAA0 3.1 33.8 1.0 O B:HOH321 3.6 17.4 1.0 O B:HOH345 3.7 30.8 1.0 O B:HOH254 3.7 19.1 1.0 CZ B:TYR7 3.8 16.7 1.0 OH B:TYR108 3.9 21.4 1.0 CG2 B:VAL10 3.9 14.9 1.0 C6 B:EAA0 4.0 32.5 1.0 C4 B:EAA0 4.0 34.6 1.0 CD2 B:PHE8 4.2 23.5 1.0 C12 B:EAA0 4.2 29.3 1.0 CE1 B:TYR7 4.4 16.9 1.0 OXT B:EAA0 4.4 28.5 1.0 C5 B:EAA0 4.5 33.8 1.0 CE2 B:TYR7 4.6 16.1 1.0 CE2 B:PHE8 4.7 23.5 1.0 CZ B:TYR108 4.8 22.6 1.0 C13 B:EAA0 4.8 29.2 1.0 CA B:GLY12 5.0 15.3 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl0 b:33.8 occ:1.00 CL2 B:EAA0 0.0 33.8 1.0 C3 B:EAA0 1.7 33.4 1.0 C2 B:EAA0 2.7 32.3 1.0 C4 B:EAA0 2.7 34.6 1.0 C7 B:EAA0 3.1 37.0 1.0 CL1 B:EAA0 3.1 30.3 1.0 O1 B:EAA0 3.3 36.5 1.0 CA B:GLY205 3.7 23.1 1.0 CD2 B:PHE8 3.8 23.5 1.0 O B:HOH331 3.8 34.2 1.0 C8 B:EAA0 4.0 38.5 1.0 CB B:PHE8 4.0 20.9 1.0 C5 B:EAA0 4.0 33.8 1.0 CG B:PHE8 4.0 22.8 1.0 C1 B:EAA0 4.0 32.2 1.0 CG1 B:VAL10 4.0 15.2 1.0 CG2 B:VAL10 4.1 14.9 1.0 C9 B:EAA0 4.1 39.9 1.0 OH B:TYR108 4.1 21.4 1.0 N B:GLY205 4.1 21.2 1.0 C6 B:EAA0 4.5 32.5 1.0 CE2 B:PHE8 4.5 23.5 1.0 CB B:VAL10 4.7 15.8 1.0 C10 B:EAA0 4.7 41.0 1.0 C B:GLY205 4.9 24.1 1.0 CD1 B:PHE8 4.9 23.2 1.0

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