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 | 6-[(7-Nitro-2,1,3-Benzoxadiazol-4-Yl)sulfanyl]hexan-1-Ol | Ligand Info | |||
| Canonical SMILES | C1=C(C2=NON=C2C(=C1)SCCCCCCO)[N+](=O)[O-] | ||||
| InChI | 1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2 | ||||
| InChIKey | RGXYYAZGELLKDA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 9817686 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 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) | ||||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [1] |
| PDB Sequence |
PPYTVVYFPV
10 RGRCAALRML20 LADQGQSWKE30 EVVTVETWQE40 GSLKASCLYG50 QLPKFQDGDL 60 TLYQSNTILR70 HLGRTLGLYG80 KDQQEAALVD90 MVNDGVEDLR100 CKYISLIYTN 110 YEAGKDDYVK120 ALPGQLKPFE130 TLLSQNQGGK140 TFIVGDQISF150 ADYNLLDLLL 160 IHEVLAPGCL170 DAFPLLSAYV180 GRLSARPKLK190 AFLASPEYVN200 LPINGNGKQ |
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| PDB ID: 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 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
PPYTVVYFPV
10 RGRCAALRML20 LADQGQSWKE30 EVVTVETWQE40 GSLKASCLYG50 QLPKFQDGDL 60 TLYQSNTILR70 HLGRTLGLYG80 KDQQEAALVD90 MVNDGVEDLR100 CKYASLIYTN 110 YEAGKDDYVK120 ALPGQLKPFE130 TLLSQNQGGK140 TFIVGDQISF150 ADYNLLDLLL 160 IHEVLAPGCL170 DAFPLLSAYV180 GRLSARPKLK190 AFLASPEYVN200 LPINGNGKQ |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for the binding of the anticancer compound 6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol to human glutathione s-transferases. Cancer Res. 2009 Oct 15;69(20):8025-34. | ||||
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