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 | 2-(Oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-C]pyran-3-carboxylic acid | Ligand Info | |||
| Canonical SMILES | C1COCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O | ||||
| InChI | 1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16) | ||||
| InChIKey | SNNOZMNTPOIDSI-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 444765 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1C87 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
EMEKEFEQID
11 KSGSWAAIYQ21 DIRHEASDFP31 CRVAKLPKNK41 NRNRYRDVSP51 FDHSRIKLHQ 61 EDNDYINASL71 IKMEEAQRSY81 ILTQGPLPNT91 CGHFWEMVWE101 QKSRGVVMLN 111 RVMEKGSLKC121 AQYWPQKEEK131 EMIFEDTNLK141 LTLISEDIKT151 YYTVRQLELE 161 NLTTQETREI171 LHFHYTTWPD181 FGVPESPASF191 LNFLFKVRES201 GSLSPEHGPV 211 VVHCSAGIGR221 SGTFCLADTC231 LLLMDKRKDP241 SSVDIKKVLL251 DMRKFRMGLI 261 QTADQLRFSY271 LAVIEGAKFI281 MGDSSVQDQW291 KELSHED
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| PDB ID: 1C86 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B (R47V,D48N) COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
MEKEFEQIDK
12 SGSWAAIYQD22 IRHEASDFPC32 RVAKLPKNKN42 RNRYVNVSPF52 DHSRIKLHQE 62 DNDYINASLI72 KMEEAQRSYI82 LTQGPLPNTC92 GHFWEMVWEQ102 KSRGVVMLNR 112 VMEKGSLKCA122 QYWPQKEEKE132 MIFEDTNLKL142 TLISEDIKTY152 YTVRQLELEN 162 LTTQETREIL172 HFHYTTWPDF182 GVPESPASFL192 NFLFKVRESG202 SLSPEHGPVV 212 VHCSAGIGRS222 GTFCLADTCL232 LLMDKRKDPS242 SVDIKKVLLD252 MRKFRMGLIQ 262 TADQLRFSYL272 AVIEGAKFIM282 GDSSVQDQWK292 ELSHED
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based design of a low molecular weight, nonphosphorus, nonpeptide, and highly selective inhibitor of protein-tyrosine phosphatase 1B. J Biol Chem. 2000 Apr 7;275(14):10300-7. | ||||
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