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Chlorine in PDB 3kmo: Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt)

Enzymatic activity of Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt)

All present enzymatic activity of Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt):
2.5.1.18;

Protein crystallography data

The structure of Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt), PDB code: 3kmo 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) 34.69 / 2.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 75.902, 89.348, 69.383, 90.00, 90.07, 90.00
R / Rfree (%) 16.5 / 25.4

Other elements in 3kmo:

The structure of Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt) also contains other interesting chemical elements:

Calcium (Ca) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt) (pdb code 3kmo). 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 Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt), PDB code: 3kmo:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3kmo

Go back to Chlorine Binding Sites List in 3kmo
Chlorine binding site 1 out of 4 in the Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt)


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 Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl214

b:28.9
occ:0.70
 CL1 A:EAA214 0.0 28.9 0.7
C2 A:EAA214 1.8 28.8 0.7
C3 A:EAA214 2.8 28.8 0.7
C1 A:EAA214 2.9 29.1 0.7
CL2 A:EAA214 3.1 30.9 0.7
O2 A:EAA214 3.1 30.2 0.7
CG A:PHE8 3.7 14.9 1.0
CB A:PHE8 3.7 14.1 1.0
O A:HOH275 3.8 22.5 1.0
CA A:GLY205 3.9 15.6 1.0
CD2 A:PHE8 4.0 14.8 1.0
CD1 A:PHE8 4.1 15.5 1.0
C6 A:EAA214 4.1 28.7 0.7
C4 A:EAA214 4.2 29.2 0.7
C12 A:EAA214 4.3 32.3 0.7
CG2 A:VAL10 4.3 11.7 1.0
CG2 A:VAL35 4.5 28.4 1.0
C5 A:EAA214 4.6 29.9 0.7
N A:GLY205 4.6 15.4 1.0
CE2 A:PHE8 4.7 13.4 1.0
CE1 A:PHE8 4.8 16.9 1.0
C A:GLY205 4.9 16.3 1.0
CB A:VAL10 5.0 13.3 1.0

Chlorine binding site 2 out of 4 in 3kmo

Go back to Chlorine Binding Sites List in 3kmo
Chlorine binding site 2 out of 4 in the Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt)


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 Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl214

b:30.9
occ:0.70
 CL2 A:EAA214 0.0 30.9 0.7
C3 A:EAA214 1.8 28.8 0.7
C9 A:EAA214 2.6 29.6 0.7
C2 A:EAA214 2.7 28.8 0.7
C4 A:EAA214 2.9 29.2 0.7
C8 A:EAA214 2.9 29.6 0.7
CL1 A:EAA214 3.1 28.9 0.7
C7 A:EAA214 3.3 29.5 0.7
C10 A:EAA214 3.5 26.9 0.7
N A:GLY205 3.6 15.4 1.0
O A:HOH249 3.7 10.4 1.0
CG1 A:VAL10 3.8 11.7 1.0
C11 A:EAA214 3.8 29.8 0.7
CA A:GLY205 3.9 15.6 1.0
C5 A:EAA214 4.1 29.9 0.7
C1 A:EAA214 4.1 29.1 0.7
CG2 A:VAL10 4.1 11.7 1.0
CB A:VAL10 4.3 13.3 1.0
C A:ASN204 4.5 14.2 1.0
O1 A:EAA214 4.5 30.5 0.7
C6 A:EAA214 4.6 28.7 0.7
OH A:TYR7 4.6 16.1 1.0
CD2 A:PHE8 4.7 14.8 1.0
CB2 A:GSH210 4.8 25.2 1.0
CA A:ASN204 4.8 12.5 1.0
O A:HOH275 5.0 22.5 1.0
CB A:PHE8 5.0 14.1 1.0

Chlorine binding site 3 out of 4 in 3kmo

Go back to Chlorine Binding Sites List in 3kmo
Chlorine binding site 3 out of 4 in the Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt)


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 Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl213

b:29.7
occ:0.70
 CL1 B:EAA213 0.0 29.7 0.7
C2 B:EAA213 1.8 29.6 0.7
C3 B:EAA213 2.8 29.1 0.7
C1 B:EAA213 2.9 29.0 0.7
CL2 B:EAA213 3.0 31.0 0.7
O2 B:EAA213 3.1 29.4 0.7
O B:HOH270 3.1 24.0 1.0
CB B:PHE8 3.6 14.0 1.0
CG B:PHE8 3.6 14.7 1.0
CD1 B:PHE8 3.9 13.6 1.0
CG2 B:VAL35 4.0 29.0 1.0
CD2 B:PHE8 4.1 16.3 1.0
C6 B:EAA213 4.1 28.6 0.7
C4 B:EAA213 4.2 28.5 0.7
CA B:GLY205 4.2 14.2 1.0
C12 B:EAA213 4.2 28.7 0.7
CG1 B:VAL10 4.3 12.6 1.0
C5 B:EAA213 4.6 29.4 0.7
CE1 B:PHE8 4.7 14.3 1.0
CE2 B:PHE8 4.8 13.2 1.0
N B:GLY205 5.0 14.2 1.0

Chlorine binding site 4 out of 4 in 3kmo

Go back to Chlorine Binding Sites List in 3kmo
Chlorine binding site 4 out of 4 in the Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt)


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 Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl213

b:31.0
occ:0.70
 CL2 B:EAA213 0.0 31.0 0.7
C3 B:EAA213 1.8 29.1 0.7
C2 B:EAA213 2.7 29.6 0.7
C8 B:EAA213 2.8 30.9 0.7
C11 B:EAA213 2.8 32.7 0.7
C4 B:EAA213 2.9 28.5 0.7
CL1 B:EAA213 3.0 29.7 0.7
C7 B:EAA213 3.2 29.0 0.7
C9 B:EAA213 3.4 29.7 0.7
N B:GLY205 3.6 14.2 1.0
CG2 B:VAL10 3.6 10.6 1.0
CA B:GLY205 3.8 14.2 1.0
CG1 B:VAL10 3.8 12.6 1.0
C1 B:EAA213 4.1 29.0 0.7
C5 B:EAA213 4.1 29.4 0.7
CB B:VAL10 4.3 12.3 1.0
O1 B:EAA213 4.4 28.3 0.7
C B:ASN204 4.5 13.7 1.0
CD2 B:PHE8 4.5 16.3 1.0
C10 B:EAA213 4.6 28.7 0.7
C6 B:EAA213 4.6 28.6 0.7
CB B:PHE8 4.6 14.0 1.0
CG B:PHE8 4.8 14.7 1.0
OH B:TYR7 4.9 12.7 1.0
CA B:ASN204 4.9 12.3 1.0
CB2 B:GSH210 5.0 24.7 1.0

Reference:

I.Quesada-Soriano, L.J.Parker, A.Primavera, J.Wielens, J.K.Holien, J.M.Casas-Solvas, A.Vargas-Berenguel, A.Aguilera, N.Nuccetelli, A.P.Mazzetti, M.Lo Bello, M.W.Parker, L.Garcia-Fuentes. Diuretic Drug Binding to Human Glutathione Transferase P1-1: Potential Role of CYS101 Revealed in the Double Mutant C47S/Y108V To Be Published.
Page generated: Sat Dec 12 09:51:22 2020

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