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Calcium in PDB 3hjo: Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid

Enzymatic activity of Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid

All present enzymatic activity of Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid:
2.5.1.18;

Protein crystallography data

The structure of Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid, PDB code: 3hjo 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) 37.53 / 1.95
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 75.384, 89.375, 69.190, 90.00, 90.07, 90.00
R / Rfree (%) 15 / 21

Other elements in 3hjo:

The structure of Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid (pdb code 3hjo). 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 Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid, PDB code: 3hjo:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in 3hjo

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Calcium binding site 1 out of 6 in the Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid


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 Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca212

b:16.4
occ:1.00
 O A:HOH427 2.4 19.7 1.0
O A:TRP28 2.4 13.9 1.0
O A:HOH425 2.4 14.7 1.0
O A:HOH392 2.5 31.8 1.0
O A:HOH426 2.6 31.0 1.0
O A:HOH391 2.7 29.1 1.0
C A:TRP28 3.6 14.3 1.0
N A:TRP28 4.3 15.0 1.0
CA A:LYS29 4.5 14.7 1.0
N A:LYS29 4.5 14.1 1.0
OE2 A:GLU197 4.5 14.1 1.0
CA A:TRP28 4.6 14.6 1.0
OE1 A:GLU197 4.7 18.2 1.0
N A:GLU30 4.9 14.5 1.0
CG A:TRP28 4.9 12.8 1.0
CD2 A:TRP28 5.0 13.4 1.0
C A:LYS29 5.0 14.1 1.0

Calcium binding site 2 out of 6 in 3hjo

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Calcium binding site 2 out of 6 in the Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid


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 Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca213

b:24.0
occ:1.00
 O A:HOH327 2.2 12.2 1.0
O A:GLY77 2.4 11.7 1.0
OE1 A:GLN147 2.4 22.4 1.0
O A:HOH415 2.5 20.3 1.0
O A:HOH414 2.6 19.8 1.0
O A:HOH416 2.6 30.4 1.0
C A:GLY77 3.6 12.8 1.0
CD A:GLN147 3.6 18.8 1.0
CB A:GLN147 4.2 16.3 1.0
CD2 A:LEU78 4.4 9.3 1.0
CA A:GLY77 4.5 12.4 1.0
CG A:GLN147 4.5 18.1 1.0
O A:HOH394 4.5 37.8 1.0
N A:LEU78 4.5 12.0 1.0
NE2 A:GLN147 4.6 22.6 1.0
O A:HOH395 4.6 28.8 1.0
O A:HOH254 4.6 14.4 1.0
O A:HOH350 4.6 15.0 1.0
O A:ILE148 4.6 9.6 1.0
CA A:LEU78 4.7 12.1 1.0
O A:HOH367 4.7 29.4 1.0
O A:LEU76 4.8 14.1 1.0

Calcium binding site 3 out of 6 in 3hjo

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Calcium binding site 3 out of 6 in the Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid


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 Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca214

b:16.6
occ:1.00
 OD1 A:ASP171 2.3 12.4 1.0
O A:HOH310 2.4 9.8 1.0
O A:HOH418 2.5 23.9 1.0
O A:HOH407 2.6 35.6 1.0
CG A:ASP171 3.4 12.2 1.0
CA A:ASP171 3.9 11.1 1.0
CB A:ASP171 3.9 10.8 1.0
OG A:SER177 4.3 11.4 0.5
O A:HOH345 4.3 21.4 1.0
OD2 A:ASP171 4.5 13.2 1.0
O A:ASP171 4.6 11.6 1.0
O A:HOH294 4.7 13.0 1.0
OG A:SER177 4.8 7.7 0.5
C A:ASP171 4.8 11.2 1.0
N A:ASP171 4.8 11.1 1.0
O A:HOH293 4.9 23.1 1.0

Calcium binding site 4 out of 6 in 3hjo

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Calcium binding site 4 out of 6 in the Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid


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 Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca215

b:18.3
occ:1.00
 OD2 A:ASP171 2.3 13.2 1.0
CG A:ASP171 3.5 12.2 1.0
CB A:ASP171 4.1 10.8 1.0
OD1 A:ASP171 4.5 12.4 1.0
O A:ASP171 4.6 11.6 1.0
C A:ASP171 4.6 11.2 1.0
O A:HOH406 4.7 29.2 1.0
N A:ALA172 4.9 11.3 1.0
O A:HOH298 5.0 15.0 1.0

Calcium binding site 5 out of 6 in 3hjo

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Calcium binding site 5 out of 6 in the Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid


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 Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca212

b:25.7
occ:1.00
 O B:HOH223 2.3 14.3 1.0
O B:GLY77 2.3 12.2 1.0
O B:HOH348 2.4 19.4 1.0
OE1 B:GLN147 2.5 21.1 1.0
O B:HOH415 2.5 20.1 1.0
O B:HOH285 2.6 18.1 1.0
O B:HOH377 2.8 28.5 1.0
C B:GLY77 3.5 12.5 1.0
CD B:GLN147 3.7 17.9 1.0
CB B:GLN147 4.3 15.3 1.0
CA B:GLY77 4.4 12.8 1.0
O B:HOH290 4.5 15.5 1.0
O B:HOH383 4.5 26.6 1.0
CD2 B:LEU78 4.5 9.9 1.0
N B:LEU78 4.5 12.1 1.0
O B:HOH282 4.5 14.1 1.0
NE2 B:GLN147 4.6 22.3 1.0
O B:HOH417 4.6 37.2 1.0
CG B:GLN147 4.6 17.6 1.0
CA B:LEU78 4.7 11.6 1.0
O B:ILE148 4.7 11.0 1.0
O B:LEU76 4.8 14.4 1.0

Calcium binding site 6 out of 6 in 3hjo

Go back to Calcium Binding Sites List in 3hjo
Calcium binding site 6 out of 6 in the Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid


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 Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca213

b:16.8
occ:1.00
 OD1 B:ASP171 2.4 13.3 1.0
O B:HOH238 2.5 6.9 1.0
O B:HOH295 2.5 21.4 1.0
O B:HOH240 2.5 27.1 1.0
O B:HOH473 2.7 37.4 1.0
CG B:ASP171 3.5 12.3 1.0
CA B:ASP171 3.9 11.4 1.0
CB B:ASP171 4.0 11.6 1.0
OG B:SER177 4.3 7.8 0.2
O B:HOH357 4.3 19.9 1.0
OD2 B:ASP171 4.5 13.2 1.0
O B:ASP171 4.6 12.3 1.0
OG B:SER177 4.7 11.6 0.8
O B:HOH239 4.8 11.5 1.0
N B:ASP171 4.8 10.9 1.0
C B:ASP171 4.8 11.6 1.0
O B:HOH358 4.9 22.7 1.0

Reference:

I.Quesada-Soriano, L.J.Parker, A.Primavera, J.M.Casas-Solvas, A.Vargas-Berenguel, C.Baron, C.J.Morton, A.P.Mazzetti, M.Lo Bello, M.W.Parker, L.Garcia-Fuentes. Influence of the H-Site Residue 108 on Human Glutathione Transferase P1-1 Ligand Binding: Structure-Thermodynamic Relationships and Thermal Stability. Protein Sci. V. 18 2454 2009.
ISSN: ISSN 0961-8368
PubMed: 19780048
DOI: 10.1002/PRO.253
Page generated: Sat Jul 13 11:04:49 2024

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