5x79

Human GST Pi conjugated with novel inhibitor, GS-ESF

Method: X-RAY DIFFRACTION D_max: 65.5 Å Quality: EXCELLENT

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Glutathione S-transferase P

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 1–210 Chain B； UniProt 1–210	Not recorded	GF5 (2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；100 mM MES, pH 6.0, 22% PEG8000, 20 mM calcium chloride, 10 mM DTT	Resolution 1.90 Å R-free 0.242

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 5X79	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
10GS HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH TER117 Deposited 1997-08-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	VWW L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl]-L-cysteinamide × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.8；pH 5.8	Resolution 2.20 Å R-free 0.214
11GS Glutathione s-transferase complexed with ethacrynic acid-glutathione conjugate (form ii) Deposited 1997-11-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	GSH Glutathione × 2 EAA ETHACRYNIC ACID × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.4；pH 6.4	Resolution 2.30 Å R-free 0.270
12GS GLUTATHIONE S-TRANSFERASE COMPLEXED WITH S-NONYL-GLUTATHIONE Deposited 1997-11-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	0HH L-gamma-glutamyl-S-nonyl-L-cysteinylglycine × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 2.10 Å R-free 0.261
13GS GLUTATHIONE S-TRANSFERASE COMPLEXED WITH SULFASALAZINE Deposited 1997-11-20	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	GSH Glutathione × 2 SAS 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 1.90 Å R-free 0.222
14GS GLUTATHIONE S-TRANSFERASE P1-1 APO FORM 1 Deposited 1997-11-29	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.6；pH 6.6	Resolution 2.80 Å R-free 0.240
16GS GLUTATHIONE S-TRANSFERASE P1-1 APO FORM 3 Deposited 1997-11-30	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	SO4 SULFATE ION × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.8；pH 5.8	Resolution 1.90 Å R-free 0.263
17GS GLUTATHIONE S-TRANSFERASE P1-1 Deposited 1997-12-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Mutation：K54A Mutation：K54A	GTX S-HEXYLGLUTATHIONE × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.6；pH 6.6	Resolution 1.90 Å R-free 0.200
18GS GLUTATHIONE S-TRANSFERASE P1-1 COMPLEXED WITH 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE Deposited 1997-12-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	GDN GLUTATHIONE S-(2,4 DINITROBENZENE) × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 1.90 Å R-free 0.238
19GS Glutathione s-transferase p1-1 Deposited 1997-12-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION × 2 GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions hanging drop；pH 6；CRYSTALLISATION PERFORMED USING THE HANGING DROP TECHNIQUE. 2 MICROL OF PROTEIN SOLUTION (8MG/ML) IN 10MM PHOSPHATE BUFFER PH7.0, 1MM EDTA AND 2MM BETA-MERCAPTOETHANOL WAS ADDED TO 2 MICROL OF RESERVOIR SOLUTION. THE RESERVOIR CONTAINED 20-25% AMMONIUM SULFATE, 30-60 MM DITHIOTHREITOL AND 100MM MORPHOLINOETHANESULFONIC ACID BUFFER PH5.4. DROPS WERE STREAK SEEDED AFTER 1 DAY USING A CAT'S WHISKER FROM CRYSTALS GROWN UNDER SIMILAR CONDITIONS. AFTER X DAYS, THE CRYSTAL WAS TRANSFERED TO ARTIFICIAL MOTHER LIQUOR WHICH LACKED DITHIOTHREITOL. SOLID BROMOSULFALEIN WAS SEEDED INTO THE DROP. SEVEN WEEKS LATER THE CRYSTALS WERE SUBJECTED TO X-RAY ANALYSIS., pH 6.0, hanging drop	Resolution 1.90 Å R-free 0.249
1AQV GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH P-BROMOBENZYLGLUTATHIONE Deposited 1997-08-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	0HG N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 1.94 Å R-free 0.252
1AQW GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH GLUTATHIONE Deposited 1997-08-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 1.80 Å R-free 0.261
1AQW GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH GLUTATHIONE Deposited 1997-08-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–209（209 aa） Chain D 1–209（209 aa）	Not recorded	GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 1.80 Å R-free 0.261
1AQX GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH MEISENHEIMER COMPLEX Deposited 1997-08-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	GTD 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 2.00 Å R-free 0.283
1AQX GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH MEISENHEIMER COMPLEX Deposited 1997-08-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–209（209 aa） Chain D 1–209（209 aa）	Not recorded	GTD 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 2.00 Å R-free 0.283
1EOG CRYSTAL STRUCTURE OF PI CLASS GLUTATHIONE TRANSFERASE Deposited 2000-03-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 3–210（208 aa） Chain B 3–210（208 aa）	Mutation：S149A Mutation：S149A	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；25% ammonium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 20K	Resolution 2.10 Å R-free 0.238
1EOH GLUTATHIONE TRANSFERASE P1-1 Deposited 2000-03-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：D152A Mutation：D152A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.286
1EOH GLUTATHIONE TRANSFERASE P1-1 Deposited 2000-03-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 2–210（209 aa） Chain D 2–210（209 aa）	Mutation：D152A Mutation：D152A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.286
1EOH GLUTATHIONE TRANSFERASE P1-1 Deposited 2000-03-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 2–210（209 aa） Chain F 2–210（209 aa）	Mutation：D152A Mutation：D152A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.286
1EOH GLUTATHIONE TRANSFERASE P1-1 Deposited 2000-03-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain G 2–210（209 aa） Chain H 2–210（209 aa）	Mutation：D152A Mutation：D152A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.286
1GSS THREE-DIMENSIONAL STRUCTURE OF CLASS PI GLUTATHIONE S-TRANSFERASE FROM HUMAN PLACENTA IN COMPLEX WITH S-HEXYLGLUTATHIONE AT 2.8 ANGSTROMS RESOLUTION Deposited 1992-05-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	LEE L-gamma-glutamyl-S-hexyl-L-cysteinylglycine × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.80 Å
1KBN Glutathione transferase mutant Deposited 2001-11-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Mutation：I148A,Y153A Mutation：I148A,Y153A	GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.244
1LBK Crystal structure of a recombinant glutathione transferase, created by replacing the last seven residues of each subunit of the human class pi isoenzyme with the additional C-terminal helix of human class alpha isoenzyme Deposited 2002-04-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–202（202 aa） Chain B 1–202（202 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSH Glutathione × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；PEG 8000, calcium chloride, glutathione, (R,R)-1,4-dithiothreitol, 2-[N-morpholino]ethanesulphonic acid, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.86 Å R-free 0.224
1MD3 A folding mutant of human class pi glutathione transferase, created by mutating glycine 146 of the wild-type protein to alanine Deposited 2002-08-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Mutation：G145A Mutation：G145A	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSH Glutathione × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；MES, PEG 8000, calcium chloride, DTT(dithiothreitol), glutathione(reduced), pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.03 Å R-free 0.218
1MD4 A folding mutant of human class pi glutathione transferase, created by mutating glycine 146 of the wild-type protein to valine Deposited 2002-08-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Mutation：G145V Mutation：G145V	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSH Glutathione × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；295 K；MES, PEG 8000, calcium chloride, DTT(dithiothreitol), glutathione(reduced), pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.10 Å R-free 0.235
1PGT CRYSTAL STRUCTURE OF HUMAN GLUTATHIONE S-TRANSFERASE P1-1[V104] COMPLEXED WITH S-HEXYLGLUTATHIONE Deposited 1997-02-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Mutation：VAL 104 VARIANT Mutation：VAL 104 VARIANT	GTX S-HEXYLGLUTATHIONE × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；CRYSTALS WERE GROWN IN HANGING DROPS WHICH INITIALLY CONSISTED OF 5.9 MG/ML PROTEIN IN 0.1 M HEPES BUFFER (PH 6.5) CONTAINING 8.3 MM S-HEXYLGLUTATHIONE AND 1.0 M BUFFERED (PH 6.5) AMMONIUM SULFATE. THE DROPS WERE EQUILIBRATED AT 293 K AGAINST WELL SOLUTION CONTAINING BETWEEN 1.9 - 2.0 M AMMONIUM SULFATE IN 0.1 M HEPES BUFFER (PH 6.5)., vapor diffusion - hanging drop	Resolution 1.80 Å
1PX6 A folding mutant of human class pi glutathione transferase, created by mutating aspartate 153 of the wild-type protein to asparagine Deposited 2003-07-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Mutation：D152N Mutation：D152N	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSH Glutathione × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；295 K；MES, PEG 8000, CALCIUM CHLORIDE, DTT(DITHIOTHREITOL), GLUTATHIONE(REDUCED), pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.10 Å R-free 0.235
1PX7 A folding mutant of human class pi glutathione transferase, created by mutating aspartate 153 of the wild-type protein to glutamate Deposited 2003-07-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Mutation：D152E Mutation：D152E	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSH Glutathione × 2 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；295 K；MES, PEG 8000, CALCIUM CHLORIDE, DTT(DITHIOTHREITOL), GLUTATHIONE(REDUCED), pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.03 Å R-free 0.218
1ZGN Crystal Structure of the Glutathione Transferase Pi in Complex with Dinitrosyl-diglutathionyl Iron Complex Deposited 2005-04-21	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	FE FE (III) ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSH Glutathione × 2 NO NITRIC OXIDE × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；295.15 K；MES, PEG 8000, Calcuim chloride, DTT, GSH, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.15K	Resolution 2.10 Å R-free 0.244
20GS GLUTATHIONE S-TRANSFERASE P1-1 COMPLEXED WITH CIBACRON BLUE Deposited 1997-12-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 CBD CIBACRON BLUE × 2	X-RAY DIFFRACTION X-ray crystallization conditions vapor diffusion - hanging drop - streak seeding；pH 6；CRYSTALLISATION PERFORMED USING THE HANGING DROP TECHNIQUE. 2 MICROL OF PROTEIN SOLUTION (8MG/ML) IN 10MM PHOSPHATE BUFFER PH7.0, 1MM EDTA AND 2MM BETA-MERCAPTOETHANOL WAS ADDED TO 2 MICROL OF RESERVOIR SOLUTION. THE RESERVOIR CONTAINED 20-25% AMMONIUM SULFATE, 30-60 MM DITHIOTHREITOL AND 100MM MORPHOLINOETHANESULFONIC ACID BUFFER PH5.4. DROPS WERE STREAK SEEDED AFTER 1 DAY USING A CAT'S WHISKER FROM CRYSTALS GROWN UNDER SIMILAR CONDITIONS. SOLID CIBACRON BLUE WAS SEEDED INTO THE DROP. SIX WEEKS LATER THE CRYSTALS WERE SUBJECTED TO X-RAY ANALYSIS., pH 6.0, vapor diffusion - hanging drop - streak seeding	Resolution 2.45 Å R-free 0.280
22GS HUMAN GLUTATHIONE S-TRANSFERASE P1-1 Y49F MUTANT Deposited 1998-03-10	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Mutation：Y49F Mutation：Y49F	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 1.90 Å R-free 0.230
2A2R Crystal Structure of Glutathione Transferase Pi in complex with S-nitrosoglutathione Deposited 2005-06-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULFANYL-ETHYL]AMINO-5-OXO-PENTANOATE × 2 CA CALCIUM ION × 1 CO3 CARBONATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；295.15 K；MES, PEG 8000, Calcium Chloride, DTT, GSH, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.15K	Resolution 1.40 Å R-free 0.213
2A2S Crystal Structure of Human Glutathione Transferase in complex with S-nitrosoglutathione in the absence of reducing agent Deposited 2005-06-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULFANYL-ETHYL]AMINO-5-OXO-PENTANOATE × 2 CA CALCIUM ION × 1 CO3 CARBONATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；295.15 K；MES, PEG 8000, Calcium chloride, GSNO, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.15K	Resolution 1.70 Å R-free 0.208
2GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1 IN COMPLEX WITH ETHACRYNIC ACID Deposited 1996-10-29	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	SO4 SULFATE ION × 1 EAA ETHACRYNIC ACID × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 1.90 Å R-free 0.229
2J9H Crystal structure of human glutathione-S-transferase P1-1 cys-free mutant in complex with S-hexylglutathione at 2.4 A resolution Deposited 2006-11-08	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：YES Mutation：YES	GTX S-HEXYLGLUTATHIONE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；SITTING DROP VAPOUR TECHNIQUE, 1 MICROLITRE OF PROTEIN AT 10 MG/ML IN 20 MM TRIS-HCL, PH 8.0 CONTAINING 5MM S-HEXYLGLUTATHIONE WAS MIXED WITH 1 MICROLITRE OF RESERVOIR SOLUTION, COMPOSED OF 1.5M AMMONIUM SULFATE AND 100MM SODIUM CITRATE	Resolution 2.40 Å R-free 0.310
2PGT CRYSTAL STRUCTURE OF HUMAN GLUTATHIONE S-TRANSFERASE P1-1[V104] COMPLEXED WITH (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE Deposited 1997-02-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Mutation：VAL 104 VARIANT Mutation：VAL 104 VARIANT	SO4 SULFATE ION × 1 GPR (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；CRYSTALS WERE GROWN IN HANGING DROPS WHICH INITIALLY CONSISTED OF 5.9 MG/ML PROTEIN IN 0.1 M HEPES BUFFER (PH 7.0) CONTAINING 8.3 MM S-HEXYLGLUTATHIONE AND 1.0 M BUFFERED (PH 7.0) AMMONIUM SULFATE. THE DROPS WERE EQUILIBRATED AT 293 K AGAINST WELL SOLUTION CONTAINING BETWEEN 1.9 - 2.0 M AMMONIUM SULFATE IN 0.1 M HEPES BUFFER (PH 7.0)., vapor diffusion - hanging drop	Resolution 1.90 Å
3CSH Crystal Structure of Glutathione Transferase Pi in complex with the Chlorambucil-Glutathione Conjugate Deposited 2008-04-09	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Not recorded	CL CHLORIDE ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 LZ6 L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)amino}ethyl)-L-cysteinylglycine × 2 GSH Glutathione × 2 CA CALCIUM ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；295 K；Solid chlorambucil was added to preformed GST crystals cocrystallised with glutathione , pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.55 Å R-free 0.200
3CSI Crystal Structure of the Glutathione Transferase Pi allelic variant*C, I104V/A113V, in complex with the Chlorambucil-Glutathione Conjugate Deposited 2008-04-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 2–210（209 aa） Chain D 2–210（209 aa）	Mutation：I105V, A114V Mutation：I105V, A114V	CL CHLORIDE ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 LZ6 L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)amino}ethyl)-L-cysteinylglycine × 2 GSH Glutathione × 2 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；Resevior solution contained: 100mM MES, 22% PEG 8000, 20mM CaCl2, 10mM DTT and 10mM GSH. Soaking conditions as above, minus DTT, plus 2mM Chlorambucil dissolved in ethanol., pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.222
3CSI Crystal Structure of the Glutathione Transferase Pi allelic variant*C, I104V/A113V, in complex with the Chlorambucil-Glutathione Conjugate Deposited 2008-04-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：I105V, A114V Mutation：I105V, A114V	CL CHLORIDE ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 LZ6 L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)amino}ethyl)-L-cysteinylglycine × 2 GSH Glutathione × 2 CO3 CARBONATE ION × 1 CA CALCIUM ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；Resevior solution contained: 100mM MES, 22% PEG 8000, 20mM CaCl2, 10mM DTT and 10mM GSH. Soaking conditions as above, minus DTT, plus 2mM Chlorambucil dissolved in ethanol., pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.222
3CSJ Human glutathione s-transferase p1-1 in complex with chlorambucil Deposited 2008-04-09	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Not recorded	CL CHLORIDE ION × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 CBL CHLORAMBUCIL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；Resevior solution contained: 25% (w/v) ammonium sulfate, 60mM DTT, 100mM MES and 10% (v/v) glycerol. Solid chlorambucil was streaked into the drop., pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.90 Å R-free 0.233
3DD3 Crystal Structure of the Glutathione Transferase Pi enzyme in complex with the bifunctional inhibitor, Etharapta Deposited 2008-06-05	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 RUC (eta6-benzene)ruthenium × 1 GSH Glutathione × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；100mM MES buffer pH 5.5 or 6.0, 22%(w/v) PEG 8000, 20mM CaCl2, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.25 Å R-free 0.260
3DGQ Crystal structure of the glutathione transferase PI enzyme in complex with the bifunctional inhibitor, etharapta Deposited 2008-06-15	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	CL CHLORIDE ION × 2 EAA ETHACRYNIC ACID × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 CA CALCIUM ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；100mM MES BUFFER PH 5.5, 22%(W/V) PEG 8000, 20mM CACL2, 10mM DTT, Small amounts of solid compound were streaked through the drops containing preformed crystals. These were soaked for 48hours., VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.60 Å R-free 0.227
3GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1 IN COMPLEX WITH ETHACRYNIC ACID-GLUTATHIONE CONJUGATE Deposited 1996-10-29	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Not recorded	SO4 SULFATE ION × 1 GSH Glutathione × 2 EAA ETHACRYNIC ACID × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.2；pH 5.2	Resolution 1.90 Å R-free 0.233
3GUS Crystal strcture of human Pi class glutathione S-transferase GSTP1-1 in complex with 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) Deposited 2009-03-30	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Not recorded	GSH Glutathione × 2 N11 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；1.8M Ammonium sulfate, 100mM MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.53 Å R-free 0.195
3HJM Crystal structure of human Glutathione Transferase Pi Y108V mutant Deposited 2009-05-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：Y108V Mutation：Y108V	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 CA CALCIUM ION × 2 CO3 CARBONATE ION × 3 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；270mM Calcium Acetate, 20% PEG8000, 100mM MES, pH5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.10 Å R-free 0.230
3HJM Crystal structure of human Glutathione Transferase Pi Y108V mutant Deposited 2009-05-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 2–210（209 aa） Chain D 2–210（209 aa）	Mutation：Y108V Mutation：Y108V	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 CA CALCIUM ION × 3 CO3 CARBONATE ION × 2 CL CHLORIDE ION × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；270mM Calcium Acetate, 20% PEG8000, 100mM MES, pH5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.10 Å R-free 0.230
3HJO Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid Deposited 2009-05-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：Y108V Mutation：Y108V	GSH Glutathione × 2 EAA ETHACRYNIC ACID × 2 CA CALCIUM ION × 6 CO3 CARBONATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；133mM Calcium Acetate, 18% PEG8000, 100mM MES, pH5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.95 Å R-free 0.210
3HKR Crystal Structure of Glutathione Transferase Pi Y108V Mutant Deposited 2009-05-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：Y108V Mutation：Y108V	CA CALCIUM ION × 5 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 CO3 CARBONATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；267mM Calcium Acetate, 20% PEG8000, 100mM MES, pH6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.80 Å R-free 0.210
3IE3 Structural basis for the binding of the anti-cancer compound 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) to human glutathione S-transferases Deposited 2009-07-22	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：I104A Mutation：I104A	GSH Glutathione × 2 N11 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；1.8M AMMONIUM SULFATE, 100MM MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.80 Å R-free 0.209
3KM6 Crystal Structure of the Human GST Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate Deposited 2009-11-10	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：C47S, Y108V Mutation：C47S, Y108V	EAA ETHACRYNIC ACID × 2 GSH Glutathione × 2 CA CALCIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；4mg/ml, 267mM calcium acetate, 100mM MES pH 6.0, 20% (w/v) PEG 8000 , VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.10 Å R-free 0.206
3KMN Crystal Structure of the Human Apo GST Pi C47S/Y108V Double Mutant Deposited 2009-11-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：C47S, Y108V Mutation：C47S, Y108V	CA CALCIUM ION × 6 CO3 CARBONATE ION × 2 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；7.5mg/ml C47S/Y108V GST, 22% (w/v) PEG 8000, 100mM MES pH 6.0, 350mM Ca acetate, 10mM DTT, vapor diffusion, hanging drop, temperature 298K	Resolution 1.80 Å R-free 0.210
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) Deposited 2009-11-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Mutation：C47S, Y108V Mutation：C47S, Y108V	GSH Glutathione × 2 CA CALCIUM ION × 6 EAA ETHACRYNIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；4mg/ml, 267mM calcium acetate, 100mM MES pH 6.0, 20% (w/v) PEG 8000 , VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.60 Å R-free 0.254
3N9J Structure of human Glutathione Transferase Pi class in complex with Ethacraplatin Deposited 2010-05-30	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	PT PLATINUM (II) ION × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 EAA ETHACRYNIC ACID × 2 CA CALCIUM ION × 3 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；100mM MES, pH 5.5, pH 6.0, 28% (w/v) PEG 8000, 20mM CaCl2 10mM DTT, 3mM EACPT, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.85 Å R-free 0.218
3PGT CRYSTAL STRUCTURE OF HGSTP1-1[I104] COMPLEXED WITH THE GSH CONJUGATE OF (+)-ANTI-BPDE Deposited 1999-03-22	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	SO4 SULFATE ION × 7 GBX 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 2.14 Å R-free 0.159
4GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1 Y108F MUTANT Deposited 1997-01-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Chain B 1–209（209 aa）	Mutation：Y108F Mutation：Y108F	GTX S-HEXYLGLUTATHIONE × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.50 Å R-free 0.262
4PGT CRYSTAL STRUCTURE OF HGSTP1-1[V104] COMPLEXED WITH THE GSH CONJUGATE OF (+)-ANTI-BPDE Deposited 1999-03-22	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Mutation：VAL 104 VARIANT Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：VAL 104 VARIANT Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 GBX 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；CRYSTALS WERE GROWN IN HANGING DROPS WHICH INITIALLY CONSISTED OF 4.3 MG/ML PROTEIN, 0.55 MM GSH CONJUGATE OF (+)-ANTI-BPDE, 0.8 M AMMONIUM SULFATE IN 50 MM MES BUFFER (PH 6.0). THE DROPS WERE EQUILIBRATED AT 293 K AGAINST WELL SOLUTION CONTAINING 1.6 M AMMONIUM SULFATE IN 0.1 M MES BUFFER (PH 6.0).	Resolution 2.10 Å R-free 0.179
5DAK Crystal Structure of human Glutathione Transferase Pi complexed with a metalloid in the absence of Glutathione Deposited 2015-08-20	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 ARS ARSENIC × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；100MM MES, PH 6.0, 28% (W/V) PEG 8000, 20MM CACL2 10MM DTT. Soaked in 2mM PAO dissolved in DMSO	Resolution 2.11 Å R-free 0.204
5DAL Crystal Structure of human Glutathione Transferase Pi complexed with a metalloid in the presence of Glutathione Deposited 2015-08-20	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 5AU Di-glutathione-PhenylArsine × 2 GSH Glutathione × 2 PA0 Phenylarsine oxide × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100MM MES, PH 6.0, 28% (W/V) PEG 8000, 20MM CACL2, 10MM DTT, 10MM GSH. Soaked in 2MM PAO dissolved in DMSO	Resolution 1.50 Å R-free 0.212
5DCG Crystal Structure of WT Apo Human Glutathione Transferase Pi Deposited 2015-08-24	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 PO4 PHOSPHATE ION × 2 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100MM MES, PH 6.0, 28% (W/V) PEG 8000, 20MM CACL2, 10MM DTT	Resolution 2.01 Å R-free 0.190
5DDL Crystal Structure of WT Human Glutathione Transferase Pi soaked with a metalloid then back-soaked with glutathione Deposited 2015-08-25	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 5AU Di-glutathione-PhenylArsine × 2 GSH Glutathione × 2 SO4 SULFATE ION × 1 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；100MM MES, PH 6.0, 28% (W/V) PEG 8000, 20MM CACL2, 10MM DTT. Soaked in 2mM PAO dissolved in DMSO, Then back soaked in 10mM GSH after 2 days	Resolution 1.98 Å R-free 0.178
5DJL Structure of WT Human Glutathione Transferase in complex with cisplatin in the presence of glutathione. Deposited 2015-09-02	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 PT PLATINUM (II) ION × 3 GSH Glutathione × 2 CA CALCIUM ION × 2 CO3 CARBONATE ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；100MM MES, PH 5.5, PH 6.0, 28% (W/V) PEG 8000, 20MM CACL2 10MM DTT, 10MM GSH. Soaked in 0.1MM Cisplatin for 24hrs.	Resolution 1.80 Å R-free 0.177
5DJM Structure of WT Human Glutathione Transferase in complex with cisplatin in the absence of glutathione. Deposited 2015-09-02	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 PT PLATINUM (II) ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；100MM MES, PH 5.5, PH 6.0, 28% (W/V) PEG 8000, 20MM CACL2 10MM DTT. Soaked in 0.1MM Cisplatin for 24hrs	Resolution 1.90 Å R-free 0.240
5GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH GLUTATHIONE Deposited 1997-08-11	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Fragment：TWO INTACT MONOMERS Chain B 1–209（209 aa） Fragment：TWO INTACT MONOMERS	Not recorded	GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.8；pH 5.8	Resolution 1.95 Å R-free 0.255
5J41 Glutathione S-transferase bound with hydrolyzed Piperlongumine Deposited 2016-03-31	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Not recorded	3LF 3-(3,4,5-trimethoxyphenyl)propanoic acid × 2 GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.6M ammonium sulfate, 100mM MES pH 6.5	Resolution 1.19 Å R-free 0.186
5JCW Crystal Structure of hGSTP1-1 with Glutathione Adduct of Phenethyl Isothiocyanate Deposited 2016-04-15	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	GVX L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 2 ACT ACETATE ION × 2 CA CALCIUM ION × 8 GSH Glutathione × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG 8000, MES, Ca(OAC)2	Resolution 1.95 Å R-free 0.193
5L6X CRYSTAL STRUCTURE OF HGSTP1-1 COMPLEXED WITH FERROCENE-GLUTATHIONE CONJUGATE Deposited 2016-06-01	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Mutation：P2A Mutation：P2A	AZI AZIDE ION × 11 6SG S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；100 mM HEPES pH 6, 10 mM DTT, 100 mM CaCl2, 30% PEG 6000, Ligand was soaked o/n prior diffraction	Resolution 2.00 Å R-free 0.213
6AP9 Crystal Structure of hGSTP1-1 with S-nitrosation of Cys101 Deposited 2017-08-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	GSH Glutathione × 2 GDS OXIDIZED GLUTATHIONE DISULFIDE × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 ACT ACETATE ION × 2 CA CALCIUM ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；PEG 8000, MES, Ca(OAc)2	Resolution 1.55 Å R-free 0.181
6GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH GLUTATHIONE Deposited 1997-08-13	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Fragment：TWO INTACT MONOMERS Chain B 1–209（209 aa） Fragment：TWO INTACT MONOMERS	Not recorded	GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 1.90 Å R-free 0.218
6LLX Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma Deposited 2019-12-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–210（210 aa）	Not recorded	GSH Glutathione × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MES PH5.8 ,30% PEG6000 ,10mM DTT	Resolution 1.58 Å R-free 0.223
6LLX Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma Deposited 2019-12-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–210（210 aa）	Not recorded	GSH Glutathione × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MES PH5.8 ,30% PEG6000 ,10mM DTT	Resolution 1.58 Å R-free 0.223
6Y1E Crystal structure of human glutathione transferase P1-1 (hGSTP1-1) that was co-crystallised in the presence of indanyloxyacetic acid-94 (IAA-94) Deposited 2020-02-12	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3 O7Z 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；10 mg/ml hGSTP1-1 (50 mM dipotassium phosphate, 1.5 mM EDTA, 10 mM DTT, 10 mM GSH and 0.02 % (w/v) sodium azide, pH 7.0) with 3.5 mM IAA-94 (5% DMSO (v/v)) was crystallized in 100 mM MES and 16 % (w/v) PEG-6000, pH 6.5. The crystals were harvested and then immersed two to three times in 100% (v/v) Parabar 10312 (Paratone)	Resolution 1.40 Å R-free 0.251
6Y1E Crystal structure of human glutathione transferase P1-1 (hGSTP1-1) that was co-crystallised in the presence of indanyloxyacetic acid-94 (IAA-94) Deposited 2020-02-12	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–210（210 aa） Chain D 1–210（210 aa）	Not recorded	GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3 O7Z 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid × 1 PGE TRIETHYLENE GLYCOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；10 mg/ml hGSTP1-1 (50 mM dipotassium phosphate, 1.5 mM EDTA, 10 mM DTT, 10 mM GSH and 0.02 % (w/v) sodium azide, pH 7.0) with 3.5 mM IAA-94 (5% DMSO (v/v)) was crystallized in 100 mM MES and 16 % (w/v) PEG-6000, pH 6.5. The crystals were harvested and then immersed two to three times in 100% (v/v) Parabar 10312 (Paratone)	Resolution 1.40 Å R-free 0.251
7BIA Crystal structure of human GSTP1 bound to iberin Deposited 2021-01-12	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–210（210 aa） Chain B 1–210（210 aa）	Not recorded	MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GSH Glutathione × 2 TVQ 1-isothiocyanato-3-methylsulfinyl-propane × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M MES pH 6.0, 25% PEG8000, 0.02M CaCl2, 5mM DTT	Resolution 1.73 Å R-free 0.214
7GSS Human glutathione S-transferase P1-1, complex with glutathione Deposited 1997-08-13	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Fragment：TWO INTACT MONOMERS Chain B 1–209（209 aa） Fragment：TWO INTACT MONOMERS	Not recorded	GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.2；pH 6.2	Resolution 2.20 Å R-free 0.259
7XBA Glutathione S-transferase bound with a covalent inhibitor Deposited 2022-03-21	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–210（209 aa） Chain B 2–210（209 aa）	Not recorded	GSH Glutathione × 1 HJ6 3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；289 K；Magnesium acetate tetrahydrate, Sodium cacodylate trihydrate pH 6.5, Polyethylene glycol 8000	Resolution 2.83 Å R-free 0.248
8GSS Human glutathione S-transferase P1-1, complex with glutathione Deposited 1997-08-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Fragment：THREE INTACT MONOMERS Chain B 1–209（209 aa） Fragment：THREE INTACT MONOMERS	Not recorded	SO4 SULFATE ION × 1 GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 1.90 Å R-free 0.229
8GSS Human glutathione S-transferase P1-1, complex with glutathione Deposited 1997-08-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–209（209 aa） Fragment：THREE INTACT MONOMERS	Not recorded	SO4 SULFATE ION × 2 GSH Glutathione × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.4；pH 5.4	Resolution 1.90 Å R-free 0.229
9GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH S-HEXYL GLUTATHIONE Deposited 1997-08-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–209（209 aa） Fragment：TWO INTACT MONOMERS Chain B 1–209（209 aa） Fragment：TWO INTACT MONOMERS	Not recorded	SO4 SULFATE ION × 1 GTX S-HEXYLGLUTATHIONE × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 1.97 Å R-free 0.232

67 other PDB entries and 77 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	GSTP1_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–210； UniProt 1–210 Author chain B； PDBConstruct 1–210； UniProt 1–210

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	5x79
Deposition date deposition_date	2017-02-24
Structure title title	Human GST Pi conjugated with novel inhibitor, GS-ESF
Keywords keywords	GSTP, covalent inhibitor, TRANSFERASE, TRANSFERASE-TRANSFERASE INHIBITOR complex; TRANSFERASE/TRANSFERASE INHIBITOR
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	22.02 Å
Radius of gyration Rg (electron density) rg_electron	20.98 Å
Forward intensity I(0) i0	36769100.00
Molecular weight molecular_weight	47893.0 kDa
Excluded volume excluded_volume	60382 Å³
Envelope volume envelope_volume	68924 Å³
Hydration-shell volume shell_volume	26380 Å³
Envelope diameter envelope_diameter	68.4 Å
Shell Rg shell_rg	28.40 Å
Envelope Rg envelope_rg	21.08 Å
Shape Rg shape_rg	20.96 Å
Total Rg total_rg	21.91 Å
Total atoms total_atoms	3366
Residues n_residues	420
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	65.5 Å
Rg (real space) rg_real	21.84 Å
Rg uncertainty (real space) rg_real_error	0.26 Å
I(0) (real space) i0_real	3.6770e+07
I(0) uncertainty (real space) i0_real_error	4.3230e+05
Rg (reciprocal space) rg_reciprocal	21.87 Å
I(0) (reciprocal space) i0_reciprocal	36770000.0000
Solution quality estimate total_estimate	0.9045
Solution quality rating solution_quality	EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	28.4 Å
Skewness Skewness skewness	0.103
Kurtosis Kurtosis kurtosis	-0.510
Angular range angular_range	— – 0.3600 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	9677000.0000
Real-space data points n_real_points	68
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.939; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.978; Smooth: 0.960

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Glutathione S-transferase P
Molecular weight formula_weight	23377.8 kDa
EC 编号 ec_number	2.5.1.18
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	4069

MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	;(2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid ;
Molecular weight formula_weight	417.4 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Molecular weight formula_weight	195.2 kDa
Source method src_method	nat
Copy count entity_count	2

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	703

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7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

Domain ID domain_id	d5x79a1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.47 — Thioredoxin fold
Superfamily Superfamily superfamily	c.47.1 — Thioredoxin-like
Family Family family	c.47.1.5 — Glutathione S-transferase (GST), N-terminal domain

Domain ID domain_id	d5x79a2
Class class	a — All alpha proteins
Fold Fold fold	a.45 — GST C-terminal domain-like
Superfamily Superfamily superfamily	a.45.1 — GST C-terminal domain-like
Family Family family	a.45.1.1 — Glutathione S-transferase (GST), C-terminal domain

Domain ID domain_id	d5x79b1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.47 — Thioredoxin fold
Superfamily Superfamily superfamily	c.47.1 — Thioredoxin-like
Family Family family	c.47.1.5 — Glutathione S-transferase (GST), N-terminal domain

Domain ID domain_id	d5x79b2
Class class	a — All alpha proteins
Fold Fold fold	a.45 — GST C-terminal domain-like
Superfamily Superfamily superfamily	a.45.1 — GST C-terminal domain-like
Family Family family	a.45.1.1 — Glutathione S-transferase (GST), C-terminal domain

CATH v4.4 (4 domains)

Domain ID domain_id	5x79A01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	30 — Glutaredoxin
Homologous superfamily homologous superfamily	10 — Glutaredoxin

Domain ID domain_id	5x79A02
Class class	1 — Mainly Alpha
Architecture architecture	20 — Up-down Bundle
Topology topology	1050 — Glutathione S-transferase Yfyf (Class Pi); Chain A, domain 2
Homologous superfamily homologous superfamily	10 —

Domain ID domain_id	5x79B01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	30 — Glutaredoxin
Homologous superfamily homologous superfamily	10 — Glutaredoxin

Domain ID domain_id	5x79B02
Class class	1 — Mainly Alpha
Architecture architecture	20 — Up-down Bundle
Topology topology	1050 — Glutathione S-transferase Yfyf (Class Pi); Chain A, domain 2
Homologous superfamily homologous superfamily	10 —

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8. Citations (1)

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Unit-cell length a length_a	78.041 Å
Unit-cell length b length_b	89.430 Å
Unit-cell length c length_c	68.967 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	98.43 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	C 1 2 1
Space-group number int_tables_number	5
Crystal system crystal_system	—

Resolution resolution	1.900 Å
Low-resolution limit resolution_low	42.130 Å
R factor r_factor	0.2000
R_work r_work	0.1980
R_free r_free	0.2420

fit	/app/data/saxs_computation/x7/5x79/5x79.fit
pddf	/app/data/pr_computation/x7/5x79/5x79.pr.out
profile	/app/data/saxs_computation/x7/5x79/5x79.dat