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 | (4-{(2S,4E)-2-(1H-1,2,3-Benzotriazol-1-YL)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-enyl}phenyl)(difluoro)methylphosphonic acid | Ligand Info | |||
| Canonical SMILES | COC(=O)C1=CC=C(C=C1)C(CC=CC2=CC=CC=C2)(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)N4C5=CC=CC=C5N=N4 | ||||
| InChI | 1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1 | ||||
| InChIKey | GWWTUJWRRCTCSI-AOCUTKQBSA-N | ||||
| PubChem Compound ID | 5494387 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2FJM The structure of phosphotyrosine phosphatase 1B in complex with compound 2 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
KLEFMEMEKE
506 FEQIDKSGSW516 AAIYQDIRHE526 ASDFPCRVAK536 LPKNKNRNRY546 RDVSPFDHSR 556 IKLHQEDNDY566 INASLIKMEE576 AQRSYILTQG586 PLPNTCGHFW596 EMVWEQKSRG 606 VVMLNRVMEK620 CAQYWPQKEE630 KEMIFEDTNL640 KLTLISEDIK650 SYYTVRQLEL 660 ENLTTQETRE670 ILHFHYTTWP680 DFGVPESPAS690 FLNFLFKVRE700 SGSLSPEHGP 710 VVVHCSAGIG720 RSGTFCLADT730 CLLLMDKRKD740 PSSVDIKKVL750 LEMRKFRMGL 760 IQTADQLRFS770 YLAVIEGAKF780 IMGDS
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| PDB ID: 2FJN The structure of phosphotyrosine phosphatase 1B in complex with compound 2 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
KLEFMEMEKE
506 FEQIDKSGSW516 AAIYQDIRHE526 ASDFPCRVAK536 LPKNKNRNRY546 RDVSPFDHSR 556 IKLHQEDNDY566 INASLIKMEE576 AQRSYILTQG586 PLPNTCGHFW596 EMVWEQKSRG 606 VVMLNRVMEK616 GSLKCAQYWP626 QKEEKEMIFE636 DTNLKLTLIS646 EDIKSYYTVR 656 QLELENLTTQ666 ETREILHFHY676 TTWPDFGVPE686 SPASFLNFLF696 KVRESGSLSP 706 EHGPVVVHCS716 AGIGRSGTFC726 LADTCLLLMD736 KRKDPSSVDI746 KKVLLEMRKF 756 RMGLIQTADQ766 LRFSYLAVIE776 GAKFIMGDS
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Conformation-assisted inhibition of protein-tyrosine phosphatase-1B elicits inhibitor selectivity over T-cell protein-tyrosine phosphatase. J Biol Chem. 2006 Mar 24;281(12):8010-5. | ||||
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