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 | (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol | Ligand Info | |||
| Canonical SMILES | COCC1C2(CCC(N1S(=O)(=O)C)CC2)O | ||||
| InChI | 1S/C10H19NO4S/c1-15-7-9-10(12)5-3-8(4-6-10)11(9)16(2,13)14/h8-9,12H,3-7H2,1-2H3/t8?,9-,10?/m1/s1 | ||||
| InChIKey | OGRJIDMQZAADCN-HWOCKDDLSA-N | ||||
| PubChem Compound ID | 134817765 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5QGD PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a | ||||||
| Method | X-ray diffraction | Resolution | 1.66 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 IMGD
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| PDB ID: 5QG7 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a | ||||||
| Method | X-ray diffraction | Resolution | 1.81 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 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. | ||||
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