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Chlorine in PDB 3km6: Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate

Enzymatic activity of Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate

All present enzymatic activity of Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate:
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, PDB code: 3km6 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) 44.63 / 2.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 75.876, 89.242, 69.206, 90.00, 89.89, 90.00
R / Rfree (%) 15.3 / 20.6

Other elements in 3km6:

The structure of Crystal Structure of the Human Gst Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate 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 (pdb code 3km6). 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, PDB code: 3km6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3km6

Go back to Chlorine Binding Sites List in 3km6
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl222

b:18.4
occ:0.30
 CL1 A:EAA222 0.0 18.4 0.3
C2 A:EAA222 1.8 18.5 0.3
C3 A:EAA222 2.8 18.5 0.3
C1 A:EAA222 2.9 18.5 0.3
CL2 A:EAA222 3.1 19.2 0.3
O2 A:EAA222 3.1 18.9 0.3
O A:HOH310 3.5 40.4 1.0
CB A:PHE8 3.5 12.0 1.0
CG A:PHE8 3.6 12.7 1.0
CD1 A:PHE8 4.0 13.8 1.0
CD2 A:PHE8 4.0 12.4 1.0
CA A:GLY205 4.1 14.5 1.0
C6 A:EAA222 4.2 18.6 0.3
C4 A:EAA222 4.2 18.6 0.3
CG1 A:VAL10 4.3 11.4 1.0
CG2 A:VAL35 4.3 26.4 1.0
C12 A:EAA222 4.5 19.5 0.3
C5 A:EAA222 4.7 18.8 0.3
CE1 A:PHE8 4.8 15.0 1.0
CE2 A:PHE8 4.8 13.0 1.0
CA A:PHE8 4.9 11.6 1.0
CD A:PRO9 5.0 11.2 1.0

Chlorine binding site 2 out of 4 in 3km6

Go back to Chlorine Binding Sites List in 3km6
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl222

b:19.2
occ:0.30
 CL2 A:EAA222 0.0 19.2 0.3
C3 A:EAA222 1.8 18.5 0.3
C9 A:EAA222 2.5 19.0 0.3
C2 A:EAA222 2.8 18.5 0.3
C4 A:EAA222 2.9 18.6 0.3
CL1 A:EAA222 3.1 18.4 0.3
C8 A:EAA222 3.3 19.1 0.3
C7 A:EAA222 3.4 18.8 0.3
C10 A:EAA222 3.4 18.2 0.3
N A:GLY205 3.4 13.5 1.0
CG2 A:VAL10 3.5 11.0 1.0
CA A:GLY205 3.5 14.5 1.0
CG1 A:VAL10 3.8 11.4 1.0
O A:HOH455 4.1 28.8 1.0
C5 A:EAA222 4.1 18.8 0.3
C1 A:EAA222 4.1 18.5 0.3
CB A:VAL10 4.2 11.4 1.0
C A:ASN204 4.3 12.0 1.0
O A:HOH409 4.4 46.2 0.7
O1 A:EAA222 4.6 19.8 0.3
C11 A:EAA222 4.6 19.6 0.3
C6 A:EAA222 4.6 18.6 0.3
CB A:PHE8 4.7 12.0 1.0
CD2 A:PHE8 4.7 12.4 1.0
CA A:ASN204 4.8 10.7 1.0
OH A:TYR7 4.8 11.6 1.0
C A:GLY205 4.9 15.7 1.0
CB2 A:GSH221 5.0 20.5 1.0
CG A:PHE8 5.0 12.7 1.0

Chlorine binding site 3 out of 4 in 3km6

Go back to Chlorine Binding Sites List in 3km6
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl222

b:18.8
occ:0.30
 CL1 B:EAA222 0.0 18.8 0.3
C2 B:EAA222 1.8 19.0 0.3
C3 B:EAA222 2.8 19.1 0.3
C1 B:EAA222 2.9 19.0 0.3
O B:HOH414 3.0 42.3 1.0
CL2 B:EAA222 3.1 20.1 0.3
O2 B:EAA222 3.1 19.2 0.3
CB B:PHE8 3.5 11.2 1.0
CG B:PHE8 3.6 12.0 1.0
CD1 B:PHE8 3.8 11.9 1.0
CA B:GLY205 4.1 14.4 1.0
C6 B:EAA222 4.2 19.1 0.3
CG2 B:VAL35 4.2 20.0 1.0
C4 B:EAA222 4.2 19.0 0.3
CD2 B:PHE8 4.2 12.5 1.0
CG1 B:VAL10 4.3 10.3 1.0
C12 B:EAA222 4.5 19.2 0.3
CE1 B:PHE8 4.6 14.1 1.0
C5 B:EAA222 4.7 19.3 0.3
CD B:PRO9 4.8 10.0 1.0
CA B:PHE8 4.8 10.7 1.0
CE2 B:PHE8 5.0 12.0 1.0

Chlorine binding site 4 out of 4 in 3km6

Go back to Chlorine Binding Sites List in 3km6
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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl222

b:20.1
occ:0.30
 CL2 B:EAA222 0.0 20.1 0.3
C3 B:EAA222 1.8 19.1 0.3
C2 B:EAA222 2.8 19.0 0.3
C8 B:EAA222 2.9 19.5 0.3
C4 B:EAA222 2.9 19.0 0.3
C11 B:EAA222 2.9 20.2 0.3
CL1 B:EAA222 3.1 18.8 0.3
C7 B:EAA222 3.3 19.1 0.3
N B:GLY205 3.4 13.6 1.0
CA B:GLY205 3.4 14.4 1.0
C9 B:EAA222 3.4 18.9 0.3
CG2 B:VAL10 3.4 10.1 1.0
CG1 B:VAL10 3.7 10.3 1.0
CB B:VAL10 4.1 9.8 1.0
C1 B:EAA222 4.2 19.0 0.3
C5 B:EAA222 4.2 19.3 0.3
C B:ASN204 4.2 12.7 1.0
CB B:PHE8 4.4 11.2 1.0
O1 B:EAA222 4.5 19.7 0.3
C6 B:EAA222 4.6 19.1 0.3
CD2 B:PHE8 4.7 12.5 1.0
CG B:PHE8 4.8 12.0 1.0
C B:GLY205 4.8 15.0 1.0
CA B:ASN204 4.8 11.7 1.0
C10 B:EAA222 4.8 18.4 0.3

Reference:

I.Quesada-Soriano, L.J.Parker, A.Primavera, J.Wielens, J.K.Holien, J.M.Casas-Solvas, A.Vargas-Berenguel, A.M.Aguilera, M.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 Cys-101 Revealed in the Double Mutant C47S/Y108V. J.Mol.Recognit. V. 24 220.
ISSN: ISSN 0952-3499
PubMed: 20540076
DOI: 10.1002/JMR.1040
Page generated: Sat Dec 12 09:51:19 2020

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