Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC(=C1)NC(=O)C(=O)NC2=C(C=C(C=C2)Cl)C(=O)O)C3=COC=C3 | ||||
| InChI | 1S/C19H13ClN2O5/c20-13-4-5-16(15(9-13)19(25)26)22-18(24)17(23)21-14-3-1-2-11(8-14)12-6-7-27-10-12/h1-10H,(H,21,23)(H,22,24)(H,25,26) | ||||
| InChIKey | MSFCICRWSXXZFO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 44251374 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7AQF Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-stab) | ||||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [1] |
| 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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| PDB ID: 7AQG Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-W175F) | ||||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [1] |
| PDB Sequence |
PPSYVAHLAS
13 DFGVRVFQQV23 AQASKDRNVV33 FSPYGVASVL43 AMLQLTTGGE53 TQQQIQAAMG 63 FKIDDKGMAP73 ALRHLYKELM83 GPWNKDEIST93 TDAIFVQRDL103 KLVQGFMPHF 113 FRLFRSTVKQ123 VDFSEVERAR133 FIINDWVKTH143 TKGMISNLLG153 KGAVDQLTRL 163 VLVNALYFNG173 QFKTPFPDSS183 THRRLFHKSD193 GSTVSVPMMA203 QTNKFNYTEF 213 TTPDGHYYDI223 LELPYHGDTL233 SMFIAAPYEK243 EVPLSALTNI253 LSAQLISHWK 263 GNMTRLPRLL273 VLPKFSLETE283 VDLRKPLENL293 GMTDMFRQFQ303 ADFTSLSDQE 313 PLHVAQALQK323 VKIEVNESGT333 VPEEIIMDRP357 FLFVVRHNPT367 GTVLFMGQVM 377 EP
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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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