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 | 3-[4-[(2-Chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-4-hydroxybenzoic acid | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C(=C1)CN2C(=O)C3=CC=CC=C3N4C2=NN=C4C5=C(C=CC(=C5)C(=O)O)O)Cl | ||||
| InChI | 1S/C23H15ClN4O4/c24-17-7-3-1-5-14(17)12-27-21(30)15-6-2-4-8-18(15)28-20(25-26-23(27)28)16-11-13(22(31)32)9-10-19(16)29/h1-11,29H,12H2,(H,31,32) | ||||
| InChIKey | AEJITBHMBLVYPB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 137349219 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6BMV Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504 | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
SRRWFHPNIT
12 GVEAENLLLT22 RGVDGSFLAR32 PSKSNPGDFT42 LSVRRNGAVT52 HIKIQNTGDY 62 YDLYGGEKFA72 TLAELVQYYM82 EHHGQLKNGD94 VIELKYPLNC104 ADPTSERWFH 114 GHLSGKEAEK124 LLTEKGKHGS134 FLVRESQPGD146 FVLSVRTGSK166 VTHVMIRCQE 176 LKYDVGGGER186 FDSLTDLVEH196 YKKNPMVETL206 GTVLQLKQPL216 NTTRINAAEI 226 ESRVRELSKQ245 GFWEEFETLQ255 QQECKLLYSR265 KEGQRQENKN275 KNRYKNILPF 285 DHTRVVLHPV301 SDYINANIIM311 PEKSYIATQG332 CLQNTVNDFW342 RMVFQENSRV 352 IVMTTKEVER362 GKSKCVKYWP372 DEYALKEYGV382 MRVRNVKESA392 AHDYTLRELK 402 LSKVGQGNTE412 RTVWQYHFRT422 WPDHGVPSDP432 GGVLDFLEEV442 HHKQESIMDA 452 GPVVVHCSAG462 IGRTGTFIVI472 DILIDIIREK482 GVDCDIDVPK492 TIQMVRSQRS 502 GMVQTEAQYR512 FIYMAVQHYI522 ETL
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| PDB ID: 6BMW Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SRRWFHPNIT
12 GVEAENLLLT22 RGVDGSFLAR32 PSKPGDFTLS44 VRRNGAVTHI54 KIQNTGDYYD 64 LYGGEKFATL74 AELVQYYMEH84 HGQLKDVIEL98 KYPLNCADPT108 SERWFHGHLE 121 AEKLLTEKGK131 HGSFLVRESP144 GDFVLSVRTG154 SKVTHVMIRC174 QELKYDVGGG 184 ERFDSLTDLV194 EHYKKNPMVE204 TLGTVLQLKQ214 PLNTTRINAA224 EIESRVRELS 234 KLQGFWEEFE252 TLQQQECKLL262 YSRKEGQRQE272 NKNKNRYKNI282 LPFDHTRVVL 292 HPVSDYINAN308 IIMPKSYIAT330 QGCLQNTVND340 FWRMVFQENS350 RVIVMTTKEV 360 ERGKSKCVKY370 WPDEYALKEY380 GVMRVRNVKE390 SAAHDYTLRE400 LKLSKVGQGN 410 TERTVWQYHF420 RTWPDHGVPS430 DPGGVLDFLE440 EVHHKQESIM450 DAGPVVVHCS 460 AGIGRTGTFI470 VIDILIDIIR480 EKGVDCDIDV490 PKTIQMVRSQ500 RSGMVQTEAQ 510 YRFIYMAVQH520 YIETL
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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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