Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T13057 | Target Info | |||
| Target Name | Protein-tyrosine phosphatase SHP-2 (PTPN11) | ||||
| Synonyms | Tyrosine-protein phosphatase non-receptor type 11; SHPTP2; SHP2; SHP-2; SH-PTP3; SH-PTP2; Protein-tyrosine phosphatase SHP2; Protein-tyrosine phosphatase 2C; Protein-tyrosine phosphatase 1D; PTP2C; PTP-2C; PTP-1D | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PTPN11 | ||||
| Biochemical Class | Phosphoric monoester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline | Ligand Info | |||
| Canonical SMILES | COC1=CC=CC(=C1O)C2=NN=C3N2C4=CC=CC=C4C(=O)N3CC5=C(C=C(C=C5)C(=O)N6CCCC6C(=O)O)Cl | ||||
| InChI | 1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1 | ||||
| InChIKey | SUGSJIDJUCFQEX-QFIPXVFZSA-N | ||||
| PubChem Compound ID | 135567405 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6BMY Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP844 | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [1] |
| PDB Sequence |
SRRWFHPNIT
12 GVEAENLLLT22 RGVDGSFLAR32 PSNPGDFTLS44 VRRNGAVTHI54 KIQNTGDYYD 64 LYGGEKFATL74 AELVQYYMEH84 HGQLKGDVIE97 LKYPLNCADP107 TSERWFHGHL 117 EKLLTEKGKH132 GSFLVRESPG145 DFVLSVRTGS165 KVTHVMIRCQ175 ELKYDVGGGE 185 RFDSLTDLVE195 HYKKNPMVET205 LGTVLQLKQP215 LNTTRINAAE225 IESRVRELSK 235 LQGFWEEFET253 LQQQECKLLY263 SRKEGQRQEN273 KNKNRYKNIL283 PFDHTRVVLH 293 DGDPPVSDYI305 NANIIMPPKK325 SYIATQGCLQ335 NTVNDFWRMV345 FQENSRVIVM 355 TTKEVERGKS365 KCVKYWPDEY375 ALKEYGVMRV385 RNVKESAAHD395 YTLRELKLSK 405 VGQGNTERTV415 WQYHFRTWPD425 HGVPSDPGGV435 LDFLEEVHHK445 QESIMDAGPV 455 VVHCSAGIGR465 TGTFIVIDIL475 IDIIREKGVD485 CDIDVPKTIQ495 MVRSQRSGMV 505 QTEAQYRFIY515 MAVQHYIETL525
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| PDB ID: 6BMX Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844 | ||||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [1] |
| PDB Sequence |
SRRWFHPNIT
12 GVEAENLLLT22 RGVDGSFLAR32 PSKSNPGDFT42 LSVRRNGAVT52 HIKIQNTGDY 62 YDLYGGEKFA72 TLAELVQYYM82 EHHGQLKENG93 DVIELKYPLN103 CADPTSERWF 113 HGHLSGKEAE123 KLLTEKGKHG133 SFLVRESPGD146 FVLSVRTGSK166 VTHVMIRCQE 176 LKYDVGGGER186 FDSLTDLVEH196 YKKNPMVETL206 GTVLQLKQPL216 NTTRINAAEI 226 ESRVRELSKL236 QGFWEEFETL254 QQQECKLLYS264 RKEGQRQENK274 NKNRYKNILP 284 FDHTRVVLHD294 GDPPVSDYIN306 ANIIMPEKSY327 IATQGCLQNT337 VNDFWRMVFQ 347 ENSRVIVMTT357 KEVERGKSKC367 VKYWPDEYAL377 KEYGVMRVRN387 VKESAAHDYT 397 LRELKLSKVG407 QGNTERTVWQ417 YHFRTWPDHG427 VPSDPGGVLD437 FLEEVHHKQE 447 SIMDAGPVVV457 HCSAGIGRTG467 TFIVIDILID477 IIREKGVDCD487 IDVPKTIQMV 497 RSQRSGMVQT507 EAQYRFIYMA517 VQHYIETL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem Biol. 2018 Mar 16;13(3):647-656. | ||||
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