Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T21669 | Target Info | |||
| Target Name | Glutathione S-transferase P (GSTP1) | ||||
| Synonyms | GSTP11; GSTP1-1; GST3; GST classpi; GST class-pi; FAEES3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GSTP1 | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ethacrynic acid | Ligand Info | |||
| Canonical SMILES | CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl | ||||
| InChI | 1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) | ||||
| InChIKey | AVOLMBLBETYQHX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3278 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3DGQ Crystal structure of the glutathione transferase PI enzyme in complex with the bifunctional inhibitor, etharapta | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
MPPYTVVYFP
9 VRGRCAALRM19 LLADQGQSWK29 EEVVTVETWQ39 EGSLKASCLY49 GQLPKFQDGD 59 LTLYQSNTIL69 RHLGRTLGLY79 GKDQQEAALV89 DMVNDGVEDL99 RCKYISLIYT 109 NYEAGKDDYV119 KALPGQLKPF129 ETLLSQNQGG139 KTFIVGDQIS149 FADYNLLDLL 159 LIHEVLAPGC169 LDAFPLLSAY179 VGRLSARPKL189 KAFLASPEYV199 NLPINGNGKQ 209
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| PDB ID: 3N9J Structure of human Glutathione Transferase Pi class in complex with Ethacraplatin | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
PYTVVYFPVR
11 GRCAALRMLL21 ADQGQSWKEE31 VVTVETWQEG41 SLKASCLYGQ51 LPKFQDGDLT 61 LYQSNTILRH71 LGRTLGLYGK81 DQQEAALVDM91 VNDGVEDLRC101 KYISLIYTNY 111 EAGKDDYVKA121 LPGQLKPFET131 LLSQNQGGKT141 FIVGDQISFA151 DYNLLDLLLI 161 HEVLAPGCLD171 AFPLLSAYVG181 RLSARPKLKA191 FLASPEYVNL201 PINGNGKQ |
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| PDB ID: 11GS Glutathione s-transferase complexed with ethacrynic acid-glutathione conjugate (form ii) | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
PYTVVYFPVR
11 GRCAALRMLL21 ADQGQSWKEE31 VVTVETWQEG41 SLKASCLYGQ51 LPKFQDGDLT 61 LYQSNTILRH71 LGRTLGLYGK81 DQQEAALVDM91 VNDGVEDLRC101 KYISLIYTNY 111 EAGKDDYVKA121 LPGQLKPFET131 LLSQNQGGKT141 FIVGDQISFA151 DYNLLDLLLI 161 HEVLAPGCLD171 AFPLLSAYVG181 RLSARPKLKA191 FLASPEYVNL201 PINGNGKQ |
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| PDB ID: 2GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1 IN COMPLEX WITH ETHACRYNIC ACID | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| PDB Sequence |
PYTVVYFPVR
11 GRCAALRMLL21 ADQGQSWKEE31 VVTVETWQEG41 SLKASCLYGQ51 LPKFQDGDLT 61 LYQSNTILRH71 LGRTLGLYGK81 DQQEAALVDM91 VNDGVEDLRC101 KYISLIYTNY 111 EAGKDDYVKA121 LPGQLKPFET131 LLSQNQGGKT141 FIVGDQISFA151 DYNLLDLLLI 161 HEVLAPGCLD171 AFPLLSAYVG181 RLSARPKLKA191 FLASPEYVNL201 PINGNGKQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAA or .EAA2 or .EAA3 or :3EAA;style chemicals stick;color identity;select .A:7 or .A:8 or .A:10 or .A:12 or .A:13 or .A:35 or .A:38 or .A:104 or .A:108 or .A:205 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1 IN COMPLEX WITH ETHACRYNIC ACID-GLUTATHIONE CONJUGATE | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| PDB Sequence |
PYTVVYFPVR
11 GRCAALRMLL21 ADQGQSWKEE31 VVTVETWQEG41 SLKASCLYGQ51 LPKFQDGDLT 61 LYQSNTILRH71 LGRTLGLYGK81 DQQEAALVDM91 VNDGVEDLRC101 KYISLIYTNY 111 EAGKDDYVKA121 LPGQLKPFET131 LLSQNQGGKT141 FIVGDQISFA151 DYNLLDLLLI 161 HEVLAPGCLD171 AFPLLSAYVG181 RLSARPKLKA191 FLASPEYVNL201 PINGNGKQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAA or .EAA2 or .EAA3 or :3EAA;style chemicals stick;color identity;select .A:7 or .A:8 or .A:10 or .A:104 or .A:108 or .A:109 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3HJO Crystal Structure of Glutathione Transferase Pi Y108V Mutant in Complex with the Glutathione Conjugate of Ethacrynic Acid | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [5] |
| PDB Sequence |
PPYTVVYFPV
10 RGRCAALRML20 LADQGQSWKE30 EVVTVETWQE40 GSLKASCLYG50 QLPKFQDGDL 60 TLYQSNTILR70 HLGRTLGLYG80 KDQQEAALVD90 MVNDGVEDLR100 CKYISLIVTN 110 YEAGKDDYVK120 ALPGQLKPFE130 TLLSQNQGGK140 TFIVGDQISF150 ADYNLLDLLL 160 IHEVLAPGCL170 DAFPLLSAYV180 GRLSARPKLK190 AFLASPEYVN200 LPINGNGKQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAA or .EAA2 or .EAA3 or :3EAA;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:12 or .A:13 or .A:35 or .A:38 or .A:39 or .A:104 or .A:108 or .A:204 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3KM6 Crystal Structure of the Human GST Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [6] |
| PDB Sequence |
PYTVVYFPVR
11 GRCAALRMLL21 ADQGQSWKEE31 VVTVETWQEG41 SLKASSLYGQ51 LPKFQDGDLT 61 LYQSNTILRH71 LGRTLGLYGK81 DQQEAALVDM91 VNDGVEDLRC101 KYISLIVTNY 111 EAGKDDYVKA121 LPGQLKPFET131 LLSQNQGGKT141 FIVGDQISFA151 DYNLLDLLLI 161 HEVLAPGCLD171 AFPLLSAYVG181 RLSARPKLKA191 FLASPEYVNL201 PINGNGKQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAA or .EAA2 or .EAA3 or :3EAA;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:12 or .A:13 or .A:35 or .A:38 or .A:39 or .A:104 or .A:108 or .A:203 or .A:204 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 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) | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [7] |
| PDB Sequence |
PYTVVYFPVR
11 GRCAALRMLL21 ADQGQSWKEE31 VVTVETWQEG41 SLKASSLYGQ51 LPKFQDGDLT 61 LYQSNTILRH71 LGRTLGLYGK81 DQQEAALVDM91 VNDGVEDLRC101 KYISLIVTNY 111 EAGKDDYVKA121 LPGQLKPFET131 LLSQNQGGKT141 FIVGDQISFA151 DYNLLDLLLI 161 HEVLAPGCLD171 AFPLLSAYVG181 RLSARPKLKA191 FLASPEYVNL201 PINGNGKQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAA or .EAA2 or .EAA3 or :3EAA;style chemicals stick;color identity;select .A:7 or .A:8 or .A:10 or .A:12 or .A:13 or .A:35 or .A:38 or .A:39 or .A:104 or .A:108 or .A:203 or .A:204 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Rational design of an organometallic glutathione transferase inhibitor. Angew Chem Int Ed Engl. 2009;48(21):3854-7. | ||||
| REF 2 | Studies of glutathione transferase P1-1 bound to a platinum(IV)-based anticancer compound reveal the molecular basis of its activation. | ||||
| REF 3 | The glutathione conjugate of ethacrynic acid can bind to human pi class glutathione transferase P1-1 in two different modes. FEBS Lett. 1997 Dec 8;419(1):32-6. | ||||
| REF 4 | The three-dimensional structure of the human Pi class glutathione transferase P1-1 in complex with the inhibitor ethacrynic acid and its glutathione conjugate. Biochemistry. 1997 Jan 21;36(3):576-85. | ||||
| REF 5 | Influence of the H-site residue 108 on human glutathione transferase P1-1 ligand binding: structure-thermodynamic relationships and thermal stability. Protein Sci. 2009 Dec;18(12):2454-70. | ||||
| REF 6 | Diuretic drug binding to human glutathione transferase P1-1: potential role of Cys-101 revealed in the double mutant C47S/Y108V. J Mol Recognit. 2011 Mar-Apr;24(2):220-34. | ||||
| REF 7 | Diuretic drug binding to human glutathione transferase P1-1: potential role of CYS101 revealed in the double mutant C47S/Y108V | ||||
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