Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16347 | Target Info | |||
| Target Name | Protein-tyrosine phosphatase 1B (PTP1B) | ||||
| Synonyms | Tyrosine-protein phosphatase non-receptor type 1; PTP-1B | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PTPN1 | ||||
| Biochemical Class | Phosphoric monoester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | B-Octylglucoside | Ligand Info | |||
| Canonical SMILES | CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O | ||||
| InChI | 1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 | ||||
| InChIKey | HEGSGKPQLMEBJL-RKQHYHRCSA-N | ||||
| PubChem Compound ID | 62852 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2CMB Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
MHHHHHHEME
4 KEFEQIDKSG14 SWAAIYQDIR24 HEASDFPCRV34 AKLPKNKNRN44 RYRDVSPFDH 54 SRIKLHQEDN64 DYINASLIKM74 EEAQRSYILT84 QGPLPNTCGH94 FWEMVWEQKS 104 RGVVMLNRVM114 EKGSLKCAQY124 WPQKEEKEMI134 FEDTNLKLTL144 ISEDIKSYYT 154 VRQLELENLT164 TQETREILHF174 HYTTWPDFGV184 PESPASFLNF194 LFKVRESGSL 204 SPEHGPVVVH214 CSAGIGRSGT224 FCLADTCLLL234 MDKRKDPSSV244 DIKKVLLEMR 254 KFRMGLIQTA264 DQLRFSYLAV274 IEGAKFI
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| PDB ID: 2CNE Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
MHHHHHHEME
4 KEFEQIDKSG14 SWAAIYQDIR24 HEASDFPCRV34 AKLPKNKNRN44 RYRDVSPFDH 54 SRIKLHQEDN64 DYINASLIKM74 EEAQRSYILT84 QGPLPNTCGH94 FWEMVWEQKS 104 RGVVMLNRVM114 EKGSLKCAQY124 WPQKEEKEMI134 FEDTNLKLTL144 ISEDIKSYYT 154 VRQLELENLT164 TQETREILHF174 HYTTWPDFGV184 PESPASFLNF194 LFKVRESGSL 204 SPEHGPVVVH214 CSAGIGRSGT224 FCLADTCLLL234 MDKRKDPSSV244 DIKKVLLEMR 254 KFRMGLIQTA264 DQLRFSYLAV274 IEGAKFI
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| PDB ID: 2CMC Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
HHHHHHEMEK
5 EFEQIDKSGS15 WAAIYQDIRH25 EASDFPCRVA35 KLPKNKNRNR45 YRDVSPFDHS 55 RIKLHQEDND65 YINASLIKME75 EAQRSYILTQ85 GPLPNTCGHF95 WEMVWEQKSR 105 GVVMLNRVME115 KGSLKCAQYW125 PQKEEKEMIF135 EDTNLKLTLI145 SEDIKSYYTV 155 RQLELENLTT165 QETREILHFH175 YTTWPDFGVP185 ESPASFLNFL195 FKVRESGSLS 205 PEHGPVVVHC215 SAGIGRSGTF225 CLADTCLLLM235 DKRKDPSSVD245 IKKVLLEMRK 255 FRMGLIQTAD265 QLRFSYLAVI275 EGAKFI
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for inhibition of protein-tyrosine phosphatase 1B by isothiazolidinone heterocyclic phosphonate mimetics. J Biol Chem. 2006 Oct 27;281(43):32784-95. | ||||
| REF 2 | Structural insights into the design of nonpeptidic isothiazolidinone-containing inhibitors of protein-tyrosine phosphatase 1B. J Biol Chem. 2006 Dec 8;281(49):38013-21. | ||||
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