Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T57034 | Target Info | |||
| Target Name | Protein tyrosine phosphatase beta (PTPRB) | ||||
| Synonyms | Vascular endothelial protein tyrosine phosphatase; VE-PTP; Receptor-type tyrosine-protein phosphatase beta; R-PTP-beta; PTPRB | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PTPRB | ||||
| Biochemical Class | Phosphoric monoester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-(Tert-butoxycarbonyl)-L-tyrosyl-N-methyl-4-(sulfoamino)-L-phenylalaninamide | Ligand Info | |||
| Canonical SMILES | CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)NS(=O)(=O)O)C(=O)NC | ||||
| InChI | 1S/C24H32N4O8S/c1-24(2,3)36-23(32)27-20(14-16-7-11-18(29)12-8-16)22(31)26-19(21(30)25-4)13-15-5-9-17(10-6-15)28-37(33,34)35/h5-12,19-20,28-29H,13-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34,35)/t19-,20-/m0/s1 | ||||
| InChIKey | WHAYYJWTZOFXQG-PMACEKPBSA-N | ||||
| PubChem Compound ID | 9547996 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2I4G Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with a sulfamic acid (soaking experiment) | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [1] |
| PDB Sequence |
KTSCPIKINQ
1687 FEGHFMKLQA1697 DSNYLLSKEY1707 EELKDVGRNQ1717 SCDIALLPEN1727 RGKNRYNNIL 1737 PYDATRVKLS1747 NVCSDYINAS1761 YIPGNNFRRE1771 YIVTQGPLPG1781 TKDDFWKMVW 1791 EQNVHNIVMV1801 TQCVEKGRVK1811 CDHYWPADQD1821 SLYYGDLILQ1831 MLSESVLPEW 1841 TIREFKICGE1851 EQLDAHRLIR1861 HFHYTVWPDH1871 GVPETTQSLI1881 QFVRTVRDYI 1891 NRSPGAGPTV1901 VHCSAGVGRT1911 GTFIALDRIL1921 QQLDSKDSVD1931 IYGAVHDLRL 1941 HRVHMVQTEC1951 QYVYLHQCVR1961 DVLRARKLR
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| PDB ID: 2I4H Structural studies of protein tyrosine phosphatase beta catalytic domain co-crystallized with a sulfamic acid inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
KTSCPIKINQ
1687 FEGHFMKLQA1697 DSNYLLSKEY1707 EELKDVGRNQ1717 SCDIALLPEN1727 RGKNRYNNIL 1737 PYDATRVKLS1747 CSDYINASYI1763 PGNNFRREYI1773 VTQGPLPGTK1783 DDFWKMVWEQ 1793 NVHNIVMVTQ1803 CVEKGRVKCD1813 HYWPADQDSL1823 YYGDLILQML1833 SESVLPEWTI 1843 REFKICHRLI1860 RHFHYTVWPD1870 HGVPETTQSL1880 IQFVRTVRDY1890 INRSPGAGPT 1900 VVHCSAGVGR1910 TGTFIALDRI1920 LQQLDSKDSV1930 DIYGAVHDLR1940 LHRVHMVQTE 1950 CQYVYLHQCV1960 RDVLRARKLR1970
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr D Biol Crystallogr. 2006 Dec;62(Pt 12):1435-45. | ||||
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