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Chlorine in PDB 11gs: Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II)

Enzymatic activity of Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II)

All present enzymatic activity of Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II):
2.5.1.18;

Protein crystallography data

The structure of Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II), PDB code: 11gs was solved by A.J.Oakley, M.Lo Bello, A.P.Mazzetti, G.Federici, M.W.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 2.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 77.780, 89.560, 68.650, 90.00, 97.62, 90.00
R / Rfree (%) 21.4 / 27

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II) (pdb code 11gs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II), PDB code: 11gs:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 11gs

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Chlorine binding site 1 out of 4 in the Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II)


Mono view


Stereo pair view

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

b:47.5
occ:0.60
 CL1 A:EAA211 0.0 47.5 0.6
C2 A:EAA211 1.8 42.9 0.6
C3 A:EAA211 2.7 41.0 0.6
C1 A:EAA211 2.8 44.2 0.6
O2 A:EAA211 3.0 48.4 0.6
CL2 A:EAA211 3.0 47.3 0.6
CD2 A:PHE8 3.8 20.6 1.0
C12 A:EAA211 3.9 52.1 0.6
O A:EAA211 3.9 58.2 0.6
CG A:PHE8 3.9 23.5 1.0
CA A:GLY205 3.9 24.4 1.0
CB A:PHE8 4.0 22.8 1.0
CG1 A:VAL10 4.0 18.1 1.0
C6 A:EAA211 4.1 40.3 0.6
C4 A:EAA211 4.1 39.1 0.6
CG2 A:VAL10 4.2 19.8 1.0
C13 A:EAA211 4.3 56.9 0.6
N A:GLY205 4.4 23.5 1.0
CE2 A:PHE8 4.5 26.1 1.0
OH A:TYR108 4.5 24.7 1.0
C5 A:EAA211 4.6 39.8 0.6
CD1 A:PHE8 4.7 23.9 1.0
CB A:VAL10 4.7 16.8 1.0
C A:GLY205 5.0 25.4 1.0

Chlorine binding site 2 out of 4 in 11gs

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Chlorine binding site 2 out of 4 in the Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl211

b:47.3
occ:0.60
 CL2 A:EAA211 0.0 47.3 0.6
C3 A:EAA211 1.8 41.0 0.6
C2 A:EAA211 2.7 42.9 0.6
C4 A:EAA211 2.8 39.1 0.6
C8 A:EAA211 2.9 33.2 0.6
CL1 A:EAA211 3.0 47.5 0.6
SG2 A:GSH210 3.2 43.6 1.0
C7 A:EAA211 3.3 35.6 0.6
CB2 A:GSH210 3.4 27.3 1.0
OH A:TYR7 3.5 11.4 1.0
C11 A:EAA211 3.6 37.6 0.6
OH A:TYR108 3.7 24.7 1.0
O A:HOH236 3.7 24.8 1.0
C9 A:EAA211 3.8 38.1 0.6
CG2 A:VAL10 4.0 19.8 1.0
C1 A:EAA211 4.0 44.2 0.6
C10 A:EAA211 4.1 27.7 0.6
C5 A:EAA211 4.1 39.8 0.6
CZ A:TYR7 4.3 17.3 1.0
O1 A:EAA211 4.5 29.2 0.6
CZ A:TYR108 4.6 21.4 1.0
C6 A:EAA211 4.6 40.3 0.6
CD2 A:PHE8 4.6 20.6 1.0
CA2 A:GSH210 4.8 32.1 1.0
N A:GLY205 4.9 23.5 1.0
CE1 A:TYR7 5.0 15.1 1.0
CE2 A:TYR108 5.0 16.7 1.0
CE2 A:TYR7 5.0 14.6 1.0

Chlorine binding site 3 out of 4 in 11gs

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Chlorine binding site 3 out of 4 in the Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II)


Mono view


Stereo pair view

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

b:35.9
occ:0.58
 CL1 B:EAA211 0.0 35.9 0.6
C2 B:EAA211 1.8 41.2 0.6
C1 B:EAA211 2.8 44.4 0.6
C3 B:EAA211 2.8 38.8 0.6
O2 B:EAA211 2.9 51.8 0.6
CL2 B:EAA211 3.1 40.3 0.6
CD2 B:PHE8 3.7 27.6 1.0
CG B:PHE8 3.8 28.4 1.0
C12 B:EAA211 3.9 54.9 0.6
O B:EAA211 4.0 59.6 0.6
CB B:PHE8 4.0 21.5 1.0
O B:HOH297 4.0 24.4 1.0
C6 B:EAA211 4.1 42.2 0.6
CA B:GLY205 4.1 24.2 1.0
C4 B:EAA211 4.1 38.0 0.6
CG1 B:VAL10 4.2 21.5 1.0
C13 B:EAA211 4.3 58.7 0.6
CE2 B:PHE8 4.4 30.6 1.0
CG2 B:VAL10 4.4 25.1 1.0
CD1 B:PHE8 4.5 24.4 1.0
N B:GLY205 4.6 26.5 1.0
C5 B:EAA211 4.6 37.0 0.6
OH B:TYR108 4.6 26.9 1.0
CB B:VAL10 4.9 20.3 1.0
CZ B:PHE8 5.0 32.0 1.0

Chlorine binding site 4 out of 4 in 11gs

Go back to Chlorine Binding Sites List in 11gs
Chlorine binding site 4 out of 4 in the Glutathione S-Transferase Complexed with Ethacrynic Acid-Glutathione Conjugate (Form II)


Mono view


Stereo pair view

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

b:40.3
occ:0.58
 CL2 B:EAA211 0.0 40.3 0.6
C3 B:EAA211 1.8 38.8 0.6
C2 B:EAA211 2.7 41.2 0.6
C4 B:EAA211 2.8 38.0 0.6
C8 B:EAA211 3.0 29.2 0.6
CL1 B:EAA211 3.1 35.9 0.6
C7 B:EAA211 3.3 36.5 0.6
SG2 B:GSH210 3.5 50.1 1.0
CB2 B:GSH210 3.5 37.5 1.0
OH B:TYR7 3.6 11.2 1.0
O B:HOH293 3.6 37.6 1.0
OH B:TYR108 3.7 26.9 1.0
C11 B:EAA211 3.8 37.4 0.6
C9 B:EAA211 3.9 29.1 0.6
CG2 B:VAL10 4.0 25.1 1.0
C1 B:EAA211 4.0 44.4 0.6
C5 B:EAA211 4.1 37.0 0.6
C10 B:EAA211 4.1 7.5 0.6
CZ B:TYR7 4.3 13.2 1.0
CD2 B:PHE8 4.5 27.6 1.0
O1 B:EAA211 4.5 40.6 0.6
CZ B:TYR108 4.6 22.8 1.0
C6 B:EAA211 4.6 42.2 0.6
N B:GLY205 4.9 26.5 1.0
CA2 B:GSH210 4.9 35.4 1.0
CE1 B:TYR7 4.9 12.0 1.0
CE2 B:PHE8 5.0 30.6 1.0

Reference:

A.J.Oakley, M.Lo Bello, A.P.Mazzetti, G.Federici, M.W.Parker. The Glutathione Conjugate of Ethacrynic Acid Can Bind to Human Pi Class Glutathione Transferase P1-1 in Two Different Modes. Febs Lett. V. 419 32 1997.
ISSN: ISSN 0014-5793
PubMed: 9426214
DOI: 10.1016/S0014-5793(97)01424-5
Page generated: Sat Dec 12 08:30:44 2020

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