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Calcium 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:

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 (Grown in the Absence of the Reducing Agent Dtt) (pdb code 3kmo). 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 (Grown in the Absence of the Reducing Agent Dtt), PDB code: 3kmo:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in 3kmo

Go back to Calcium Binding Sites List in 3kmo
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 (Grown in the Absence of the Reducing Agent Dtt)


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 (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca211

b:20.9
occ:1.00
 O A:GLU30 2.3 17.9 1.0
O A:HOH271 2.4 9.7 1.0
C A:GLU30 3.4 17.4 1.0
O A:HOH239 4.0 9.9 1.0
N A:GLU30 4.1 16.6 1.0
CA A:GLU30 4.1 16.7 1.0
CB A:GLU30 4.2 15.9 1.0
N A:GLU31 4.5 18.9 1.0
O A:HOH272 4.5 6.1 1.0
CG A:LYS29 4.7 19.0 1.0
CE A:LYS29 4.7 28.3 1.0
OE2 A:GLU31 4.8 43.1 1.0
CA A:GLU31 4.8 20.2 1.0

Calcium binding site 2 out of 6 in 3kmo

Go back to Calcium Binding Sites List in 3kmo
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 (Grown in the Absence of the Reducing Agent Dtt)


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 (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca212

b:18.0
occ:1.00
 O A:TRP28 2.4 13.8 1.0
C A:TRP28 3.6 13.4 1.0
O A:HOH246 4.3 11.4 1.0
CA A:LYS29 4.3 16.1 1.0
N A:LYS29 4.4 15.4 1.0
N A:TRP28 4.5 14.2 1.0
O A:HOH320 4.5 8.0 1.0
CA A:TRP28 4.7 12.5 1.0
OE2 A:GLU197 4.7 8.8 1.0

Calcium binding site 3 out of 6 in 3kmo

Go back to Calcium Binding Sites List in 3kmo
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 (Grown in the Absence of the Reducing Agent Dtt)


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 (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca213

b:21.9
occ:1.00
 OD1 A:ASP171 2.2 17.7 1.0
CG A:ASP171 3.3 13.0 1.0
CB A:ASP171 3.9 11.8 1.0
CA A:ASP171 4.0 12.4 1.0
OD2 A:ASP171 4.4 7.7 1.0
OG A:SER177 4.4 14.6 1.0
O A:ASP171 4.7 13.6 1.0
O A:HOH295 4.8 6.5 1.0
C A:ASP171 4.9 12.9 1.0
N A:ASP171 4.9 11.8 1.0

Calcium binding site 4 out of 6 in 3kmo

Go back to Calcium Binding Sites List in 3kmo
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 (Grown in the Absence of the Reducing Agent Dtt)


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 (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca215

b:32.1
occ:1.00
 O A:GLY77 2.4 12.1 1.0
OE1 A:GLN147 2.7 26.2 1.0
O A:HOH312 2.9 15.1 1.0
O A:HOH256 3.4 23.2 1.0
C A:GLY77 3.7 12.2 1.0
CD A:GLN147 3.7 27.1 1.0
CG A:GLN147 4.0 22.8 1.0
CB A:GLN147 4.1 19.8 1.0
O A:HOH234 4.4 13.7 1.0
O A:HOH257 4.5 10.6 1.0
CA A:GLY77 4.5 11.5 1.0
O A:ILE148 4.6 13.8 1.0
N A:LEU78 4.6 12.1 1.0
CD2 A:LEU78 4.7 3.5 1.0
CA A:LEU78 4.9 11.6 1.0
NE2 A:GLN147 4.9 29.6 1.0

Calcium binding site 5 out of 6 in 3kmo

Go back to Calcium Binding Sites List in 3kmo
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 (Grown in the Absence of the Reducing Agent Dtt)


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 (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca211

b:18.0
occ:1.00
 O B:TRP28 2.5 10.3 1.0
C B:TRP28 3.7 10.5 1.0
OE2 B:GLU197 4.4 20.4 1.0
N B:TRP28 4.5 11.1 1.0
CA B:LYS29 4.5 11.5 1.0
N B:LYS29 4.6 11.2 1.0
CA B:TRP28 4.7 9.8 1.0
CD B:GLU197 4.8 19.5 1.0
O B:HOH264 4.8 8.4 1.0
OE1 B:GLU197 4.9 22.5 1.0

Calcium binding site 6 out of 6 in 3kmo

Go back to Calcium Binding Sites List in 3kmo
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 (Grown in the Absence of the Reducing Agent Dtt)


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 (Grown in the Absence of the Reducing Agent Dtt) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca212

b:28.9
occ:1.00
 O B:GLY77 2.3 12.9 1.0
OE1 B:GLN147 2.5 28.3 1.0
O B:HOH253 2.9 9.6 1.0
C B:GLY77 3.5 13.0 1.0
CD B:GLN147 3.6 22.3 1.0
O B:HOH238 3.6 20.9 1.0
CB B:GLN147 4.2 19.4 1.0
CA B:GLY77 4.4 12.2 1.0
CG B:GLN147 4.5 21.4 1.0
N B:LEU78 4.5 13.8 1.0
NE2 B:GLN147 4.6 25.5 1.0
CD2 B:LEU78 4.6 9.1 1.0
CA B:LEU78 4.6 13.4 1.0
O B:HOH255 4.7 2.0 1.0
O B:ILE148 4.7 15.2 1.0
O B:HOH254 4.7 2.0 1.0
O B:LEU76 4.9 13.5 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 04:17:46 2020

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