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Calcium 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:

Chlorine (Cl) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total 6 binding sites of Calcium 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 Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in 3km6

Go back to Calcium Binding Sites List in 3km6
Calcium binding site 1 out of 6 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 Calcium with other atoms in the Ca 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:Ca210

b:21.5
occ:1.00
 O A:GLY77 2.3 10.6 1.0
O A:HOH424 2.4 20.0 1.0
O A:HOH213 2.4 13.2 1.0
OE1 A:GLN147 2.5 18.5 1.0
O A:HOH359 2.7 16.0 1.0
O A:HOH334 2.7 22.4 1.0
C A:GLY77 3.5 11.2 1.0
CD A:GLN147 3.7 16.4 1.0
CB A:GLN147 4.3 13.2 1.0
CA A:GLY77 4.3 11.3 1.0
N A:LEU78 4.5 10.2 1.0
O A:HOH233 4.5 12.2 1.0
CD2 A:LEU78 4.5 7.8 1.0
CG A:GLN147 4.5 15.3 1.0
O A:HOH240 4.6 11.4 1.0
O A:HOH402 4.6 22.8 1.0
NE2 A:GLN147 4.6 20.5 1.0
CA A:LEU78 4.7 9.8 1.0
O A:HOH423 4.7 27.5 1.0
O A:ILE148 4.7 10.3 1.0
O A:LEU76 4.8 12.5 1.0

Calcium binding site 2 out of 6 in 3km6

Go back to Calcium Binding Sites List in 3km6
Calcium binding site 2 out of 6 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 Calcium with other atoms in the Ca 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:Ca211

b:15.8
occ:1.00
 O A:GLU30 2.4 14.0 1.0
O A:HOH369 2.5 23.1 1.0
O A:HOH416 2.5 18.4 1.0
O A:HOH420 3.1 28.2 1.0
C A:GLU30 3.5 13.5 1.0
CB A:GLU30 4.1 12.1 1.0
CA A:GLU30 4.2 12.6 1.0
N A:GLU30 4.2 12.2 1.0
O A:HOH349 4.3 17.9 1.0
CG A:LYS29 4.6 13.8 1.0
N A:GLU31 4.6 14.0 1.0
CA A:GLU31 4.9 15.8 1.0
CE A:LYS29 4.9 19.4 1.0

Calcium binding site 3 out of 6 in 3km6

Go back to Calcium Binding Sites List in 3km6
Calcium binding site 3 out of 6 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 Calcium with other atoms in the Ca 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:Ca210

b:15.9
occ:1.00
 O B:HOH253 2.3 17.1 1.0
O B:TRP28 2.4 12.9 1.0
O B:HOH423 2.5 27.0 1.0
O B:HOH403 2.5 14.6 1.0
O B:HOH272 2.6 15.3 1.0
C B:TRP28 3.6 13.2 1.0
O B:HOH408 4.1 31.2 1.0
N B:TRP28 4.4 13.6 1.0
CA B:LYS29 4.4 13.7 1.0
N B:LYS29 4.4 13.2 1.0
O B:HOH422 4.5 26.8 1.0
O B:HOH421 4.5 26.7 1.0
OE2 B:GLU197 4.5 13.4 1.0
O B:HOH301 4.6 26.8 1.0
CA B:TRP28 4.6 13.0 1.0
OE1 B:GLU197 4.7 17.5 1.0
N B:GLU30 4.9 13.1 1.0

Calcium binding site 4 out of 6 in 3km6

Go back to Calcium Binding Sites List in 3km6
Calcium binding site 4 out of 6 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 Calcium with other atoms in the Ca 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:Ca211

b:16.5
occ:1.00
 O B:GLU30 2.4 14.2 1.0
O B:HOH427 2.5 25.3 1.0
O B:HOH404 2.6 19.8 1.0
O B:HOH425 2.7 32.4 1.0
C B:GLU30 3.6 14.2 1.0
N B:GLU30 4.2 13.1 1.0
CB B:GLU30 4.2 13.0 1.0
CA B:GLU30 4.2 13.5 1.0
O B:HOH426 4.3 18.2 1.0
CG B:LYS29 4.5 15.3 1.0
N B:GLU31 4.6 14.9 1.0
CE B:LYS29 4.7 20.7 1.0
O B:HOH273 4.8 10.0 1.0
CA B:GLU31 4.9 16.3 1.0

Calcium binding site 5 out of 6 in 3km6

Go back to Calcium Binding Sites List in 3km6
Calcium binding site 5 out of 6 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 Calcium with other atoms in the Ca binding site number 5 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:Ca212

b:23.7
occ:1.00
 O B:HOH370 2.3 9.5 1.0
O B:GLY77 2.3 12.4 1.0
OE1 B:GLN147 2.4 19.8 1.0
O B:HOH307 2.5 24.0 1.0
O B:HOH461 2.6 27.7 1.0
O B:HOH277 2.6 15.9 1.0
O B:HOH318 2.7 23.7 1.0
C B:GLY77 3.5 12.2 1.0
CD B:GLN147 3.6 16.7 1.0
CB B:GLN147 4.3 13.8 1.0
CA B:GLY77 4.3 12.3 1.0
N B:LEU78 4.5 11.4 1.0
CD2 B:LEU78 4.5 6.9 1.0
CG B:GLN147 4.5 15.4 1.0
NE2 B:GLN147 4.5 20.3 1.0
O B:HOH335 4.6 12.6 1.0
O B:HOH317 4.6 27.7 1.0
O B:HOH436 4.6 30.9 1.0
O B:HOH398 4.6 8.7 1.0
CA B:LEU78 4.7 10.7 1.0
O B:ILE148 4.7 10.7 1.0
O B:LEU76 4.8 13.4 1.0

Calcium binding site 6 out of 6 in 3km6

Go back to Calcium Binding Sites List in 3km6
Calcium binding site 6 out of 6 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 Calcium with other atoms in the Ca binding site number 6 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:Ca213

b:16.1
occ:1.00
 OD2 B:ASP171 2.3 11.1 1.0
O B:HOH238 2.4 2.0 0.5
O B:HOH239 2.5 17.6 1.0
O B:HOH271 2.6 13.0 1.0
O B:HOH447 2.6 25.6 1.0
CG B:ASP171 3.5 12.2 1.0
CB B:ASP171 4.1 11.0 1.0
OD1 B:ASP171 4.5 12.7 1.0
O B:HOH352 4.6 24.6 1.0
O B:ASP171 4.6 11.8 1.0
C B:ASP171 4.6 11.4 1.0
N B:ALA172 4.9 11.4 1.0

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 Jul 13 12:33:46 2024

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