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 | N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine | Ligand Info | |||
| Canonical SMILES | COC1=CC=C(C=C1)CSCC(C(=O)NCC(=O)O)NC(=O)CCCN | ||||
| InChI | 1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1 | ||||
| InChIKey | OMOPDEZZBQHMGS-AWEZNQCLSA-N | ||||
| PubChem Compound ID | 447867 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1PL1 Crystal structure of human glutathione transferase (GST) A1-1 in complex with a decarboxy-glutathione | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [1] |
| 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: 1PL2 Crystal structure of human glutathione transferase (GST) A1-1 T68E mutant in complex with decarboxy-glutathione | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQERAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 PPEEKDAKLA122 LIKEKIKNRY132 FPAFEKVLKS142 HGQDYLVGNK152 LSRADIHLVE 162 LLYYVEELDS172 SLISSFPLLK182 ALKTRISNLP192 TVKKFLQPGS202 PRKPPMDEKS 212 LEEARKIFRF222
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
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