Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17221 | Target Info | |||
| Target Name | Glutathione S-transferase A1 (GSTA1) | ||||
| Synonyms | GTH1; GSTA1-1; GST-epsilon; GST class-alpha member 1; GST HA subunit 1; Androst-5-ene-3,17-dione isomerase; 13-hydroperoxyoctadecadienoate peroxidase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | GSTA1 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Glutathione | Ligand Info | |||
| Canonical SMILES | C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N | ||||
| InChI | 1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 | ||||
| InChIKey | RWSXRVCMGQZWBV-WDSKDSINSA-N | ||||
| PubChem Compound ID | 124886 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3I6A Human GST A1-1 GIMF mutant with Glutathione | ||||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [1] |
| PDB Sequence |
AEKPKLHYFN
11 GRGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMIIMLPF 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPPDEI 211 YVRTVYNIF
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| PDB ID: 1PKW Crystal structure of human glutathione transferase (GST) A1-1 in complex with glutathione | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 PPEEKDAKLA122 LIKEKIKNRY132 FPAFEKVLKS142 HGQDYLVGNK152 LSRADIHLVE 162 LLYYVEELDS172 SLISSFPLLK182 ALKTRISNLP192 TVKKFLQPGS202 PRKPPMDEKS 212 LEEARKIFRF222
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| PDB ID: 5LCZ Chimeric GST | ||||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [3] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDMKERAL91 IDMYSEGILD101 LTEMITALAK 125 DRTKNRYLPA135 FEKVLKSHGQ145 DYLVGNRLTR155 VDIHLLELLL165 YVEEFDASLL 175 TSFPLLKAFK185 SRISSLPNVK195 KFLQPGSQRK205 PAMDA
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| PDB ID: 6ATO Crystal structure of hGSTA1-1 complexed with GSH and MPD in each subunit | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [4] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEARKIFR221 F
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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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:9 or .A:15 or .A:41 or .A:45 or .A:53 or .A:54 or .A:55 or .A:56 or .A:67 or .A:68 or .A:69 or .A:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1GSE GLUTATHIONE TRANSFERASE A1-1 COMPLEXED WITH AN ETHACRYNIC ACID GLUTATHIONE CONJUGATE (MUTANT R15K) | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
AEKPKLHYFN
11 ARGKMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEARKIFR221 F
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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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:9 or .A:15 or .A:41 or .A:45 or .A:53 or .A:54 or .A:55 or .A:56 or .A:67 or .A:68 or .A:69 or .A:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1USB Rational design of a novel enzyme - efficient thioester hydrolysis enabled by the incorporation of a single His residue into human glutathione transferase A1-1 | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [6] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEHRKIFR221
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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 .GSH or .GSH2 or .GSH3 or :3GSH;style chemicals stick;color identity;select .A:9 or .A:10 or .A:15 or .A:45 or .A:53 or .A:54 or .A:55 or .A:56 or .A:67 or .A:68 or .A:69; 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 | Structural analysis of a glutathione transferase A1-1 mutant tailored for high catalytic efficiency with toxic alkenals. Biochemistry. 2009 Aug 18;48(32):7698-704. | ||||
| REF 2 | New crystal structures of human glutathione transferase A1-1 shed light on glutathione binding and the conformation of the C-terminal helix. Acta Crystallogr D Biol Crystallogr. 2006 Feb;62(Pt 2):197-207. | ||||
| REF 3 | Directed evolution of glutathione transferases towards a selective glutathione-binding site and improved oxidative stability. Biochim Biophys Acta Gen Subj. 2017 Jan;1861(1 Pt A):3416-3428. | ||||
| REF 4 | The dynamic nature of hGSTA1-1 C-terminal helix | ||||
| REF 5 | Structural analysis of human alpha-class glutathione transferase A1-1 in the apo-form and in complexes with ethacrynic acid and its glutathione conjugate. Structure. 1995 Jul 15;3(7):717-27. | ||||
| REF 6 | Incorporation of a single His residue by rational design enables thiol-ester hydrolysis by human glutathione transferase A1-1. Proc Natl Acad Sci U S A. 2004 Sep 7;101(36):13163-7. | ||||
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