Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T15556 | Target Info | |||
| Target Name | Endothelial plasminogen activator inhibitor (SERPINE1) | ||||
| Synonyms | Serpin E1; Plasminogen activator inhibitor type 1; Plasminogen activator inhibitor 1; PLANH1; PAI1; PAI-1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | SERPINE1 | ||||
| Biochemical Class | Serpin protein | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Gallicacid | Ligand Info | |||||
| Structure Description | Crystal Structure of PAI-1 in Complex with Gallate | PDB:4IC0 | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | Yes | [1] |
| PDB Sequence |
PSYVAHLASD
14 FGVRVFQQVA24 QASKDRNVVF34 SPYGVASVLA44 MLQLTTGGET54 QQQIQAAMGF 64 KIDDKGMAPA74 LRHLYKELMG84 PWNKDEISTT94 DAIFVQRDLK104 LVQGFMPHFF 114 RLFRSTVKQV124 DFSEVERARF134 IINDWVKTHT144 KGMISHLLGT154 GAVQQLTRLV 164 LVNALYFNGQ174 WKTPFPDSST184 HRRLFHKSDG194 STVSVPMMAQ204 TNKFNYTEFT 214 TPDGHYYDIL224 ELPYHGDTLS234 MFIAAPYEKE244 VPLSALTNIL254 SAQLISHWKG 264 NMTRLPRLLV274 LPKFSLETEV284 DLRKPLENLG294 MTDMFRQFQA304 DFTSLSDQEP 314 LHVALALQKV324 KIEVNESVIV343 SARMAPEEII353 IDRPFLFVVR363 HNPTGTVLFM 373 GQVMEP
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| Ligand Name: Tert-Butyl 3-[(4-Oxo-3h-Pyrido[2,3-D]pyrimidin-2-Yl)amino]azetidine-1-Carboxylate | Ligand Info | |||||
| Structure Description | Plasminogen activator inhibitor type-1 in complex with the inhibitor AZ3976 | PDB:4AQH | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
SHMVHHPPSY
7 VAHLASDFGV17 RVFQQVAQAS27 KDRNVVFSPY37 GVASVLAMLQ47 LTTGGETQQQ 57 IQAAMGFKID67 DKGMAPALRH77 LYKELMGPWN87 KDEISTTDAI97 FVQRDLKLVQ 107 GFMPHFFRLF117 RSTVKQVDFS127 EVERARFIIN137 DWVKTHTKGM147 ISNLLGKGAV 157 DQLTRLVLVN167 ALYFNGQWKT177 PFPDSSTHRR187 LFHKSDGSTV197 SVPMMAQTNK 207 FNYTEFTTPD217 GHYYDILELP227 YHGDTLSMFI237 AAPYEKEVPL247 SALTNILSAQ 257 LISHWKGNMT267 RLPRLLVLPK277 FSLETEVDLR287 KPLENLGMTD297 MFRQFQADFT 307 SLSDQEPLHV317 AQALQKVKIE327 VNESGTVASS337 STAVIVSARM347 APEEIIMDRP 357 FLFVVRHNPT367 GTVLFMGQVM377 EP
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| Ligand Name: 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-stab) | PDB:7AQF | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [3] |
| PDB Sequence |
HHPPSYVAHL
11 ASDFGVRVFQ21 QVAQASKDRN31 VVFSPYGVAS41 VLAMLQLTTG51 GETQQQIQAA 61 MGFKIDDKGM71 APALRHLYKE81 LMGPWNKDEI91 STTDAIFVQR101 DLKLVQGFMP 111 HFFRLFRSTV121 KQVDFSEVER131 ARFIINDWVK141 THTKGMISHL151 LGTGAVDQLT 161 RLVLVNALYF171 NGQWKTPFPD181 SSTHRRLFHK191 SDGSTVSVPM201 MAQTNKFNYT 211 EFTTPDGHYY221 DILELPYHGD231 TLSMFIAAPY241 EKEVPLSALT251 NILSAQLISH 261 WKGNMTRLPR271 LLVLPKFSLE281 TEVDLRKPLE291 NLGMTDMFRP301 FQADFTSLSD 311 QEPLHVALAL321 QKVKIEVNES331 GTVATAVIAP349 EEIIIDRPFL359 FVVRHNPTGT 369 VLFMGQVMEP379
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal Structure of PAI-1 in Complex with Gallate | ||||
| REF 2 | Characterization of a small molecule inhibitor of plasminogen activator inhibitor type 1 that accelerates the transition into the latent conformation. J Biol Chem. 2013 Jan 11;288(2):873-85. | ||||
| REF 3 | Structural Insight into the Two-Step Mechanism of PAI-1 Inhibition by Small Molecule TM5484. Int J Mol Sci. 2021 Feb 2;22(3):1482. | ||||
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