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 | 3-(3,5-Dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid [4-(thiazol-2-ylsulfamoyl)-phenyl]-amide | Ligand Info | |||
| Canonical SMILES | CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=O)C5=CC(=C(C(=C5)Br)O)Br | ||||
| InChI | 1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31) | ||||
| InChIKey | SXKBTDJJEQQEGE-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 448662 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6B8Z Multiconformer model of WT PTP1B with BB3 at 273 K | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PSRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TVGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IMGDSS
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| PDB ID: 1T4J Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
MEMEKEFEQI
10 DKSGSWAAIY20 QDIRHEASDF30 PCRVAKLPKN40 KNRNRYRDVS50 PFDHSRIKLH 60 QEDNDYINAS70 LIKMEEAQRS80 YILTQGPLPN90 TCGHFWEMVW100 EQKSRGVVML 110 NRVMEKGSLK120 CAQYWPQKEE130 KEMIFEDTNL140 KLTLISEDIK150 SYYTVRQLEL 160 ENLTTQETRE170 ILHFHYTTWP180 DFGVPESPAS190 FLNFLFKVRE200 SGSLSPEHGP 210 VVVHCSAGIG220 RSGTFCLADT230 CLLLMDKRKD240 PSSVDIKKVL250 LEMRKFRMGL 260 IQTADQLRFS270 YLAVIEGAKF280 IM
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife. 2018 Jun 7;7:e36307. | ||||
| REF 2 | Allosteric inhibition of protein tyrosine phosphatase 1B. Nat Struct Mol Biol. 2004 Aug;11(8):730-7. | ||||
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