Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-W175F). Determined by X-ray diffraction at 2.27 Å resolution. Released 24 Feb 2021.
Explore 7AQG in 3D Show helices and sheets RCSB PDB PDBe
7AQG contains 19 α-helices and 41 β-strands across 3 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 6-26 | 21 | |
| β-strand | 32-34 | 3 | 1 |
| α-helix | 36-49 | 14 | |
| α-helix | 52-62 | 11 | |
| α-helix | 71-82 | 12 | |
| β-strand | 91-100 | 10 | 2 |
| α-helix | 104-106 | 3 | |
| α-helix | 109-117 | 9 | |
| β-strand | 122-124 | 3 | 2 |
| α-helix | 129-143 | 15 | |
| β-strand | 163-171 | 9 | 2 |
| α-helix | 173-174 | 2 | |
| β-strand | 175 | 1 | 3 |
| α-helix | 178-180 | 3 | |
| α-helix | 181-183 | 3 | |
| β-strand | 185-190 | 6 | 1 |
| β-strand | 196-214 | 19 | 1 |
| β-strand | 220-227 | 8 | 1 |
| β-strand | 228 | 1 | 3 |
| β-strand | 233-240 | 8 | 1 |
| α-helix | 248-251 | 4 | |
| α-helix | 256-264 | 9 | |
| β-strand | 267-276 | 10 | 1 |
| β-strand | 278-285 | 8 | 2 |
| α-helix | 287-292 | 6 | |
| α-helix | 297-299 | 3 | |
| β-strand | 319-328 | 10 | 2 |
| β-strand | 350-353 | 4 | 1 |
| β-strand | 358-364 | 7 | 1 |
| β-strand | 369-376 | 8 | 1 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 3-7 | 5 | 4 |
| β-strand | 11-12 | 2 | 5 |
| β-strand | 18-25 | 8 | 4 |
| α-helix | 29-31 | 3 | |
| β-strand | 33-38 | 6 | 6 |
| β-strand | 39 | 1 | 7 |
| α-helix | 44-45 | 2 | |
| β-strand | 46-51 | 6 | 6 |
| β-strand | 58-60 | 3 | 6 |
| β-strand | 68-73 | 6 | 4 |
| β-strand | 78-83 | 6 | 4 |
| α-helix | 88-90 | 3 | |
| β-strand | 92-94 | 3 | 7 |
| β-strand | 96-100 | 5 | 6 |
| β-strand | 103-106 | 4 | 6 |
| β-strand | 110-112 | 3 | 7 |
| β-strand | 113-114 | 2 | 5 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 3-7 | 5 | 8 |
| β-strand | 10-13 | 4 | 9 |
| β-strand | 18-25 | 8 | 8 |
| β-strand | 33-39 | 7 | 9 |
| β-strand | 45-51 | 7 | 9 |
| β-strand | 58-60 | 3 | 9 |
| β-strand | 68-73 | 6 | 8 |
| β-strand | 78-83 | 6 | 8 |
| α-helix | 88-90 | 3 | |
| β-strand | 92-99 | 8 | 9 |
| α-helix | 108 | 1 | |
| β-strand | 110-111 | 2 | 9 |
| β-strand | 115-120 | 6 | 9 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 | A | protein | 379 | Homo sapiens | P05121 (AlphaFold model) |
| VHH-2g-42 (Nb42) | B | protein | 116 | Vicugna pacos | |
| VHH-2w-64 (Nb64) | C | protein | 121 | Vicugna pacos |
>7AQG_1 Plasminogen activator inhibitor 1 (chains A) VHHPPSYVAHLASDFGVRVFQQVAQASKDRNVVFSPYGVASVLAMLQLTTGGETQQQIQA AMGFKIDDKGMAPALRHLYKELMGPWNKDEISTTDAIFVQRDLKLVQGFMPHFFRLFRST VKQVDFSEVERARFIINDWVKTHTKGMISNLLGKGAVDQLTRLVLVNALYFNGQFKTPFP DSSTHRRLFHKSDGSTVSVPMMAQTNKFNYTEFTTPDGHYYDILELPYHGDTLSMFIAAP YEKEVPLSALTNILSAQLISHWKGNMTRLPRLLVLPKFSLETEVDLRKPLENLGMTDMFR QFQADFTSLSDQEPLHVAQALQKVKIEVNESGTVASSSTAVIVSARMAPEEIIMDRPFLF VVRHNPTGTVLFMGQVMEP
>7AQG_2 VHH-2g-42 (Nb42) (chains B) QVQLVESGGGLVQPGGRLRLSCAASGFTFRTYAMQWYRQSPGTERELVAAISNIGGVTDY GDSVKGRFTISRDNAKTTVYLEMNSLKPEDTATYYCSAVRLPQRYWGRGTQVTVSS
>7AQG_3 VHH-2w-64 (Nb64) (chains C) QVQLVESGGGLVQAGGSLRLSCAASGFTFDDYSIAWFRQAPGKEREGVSCISSSDGSAYY ADSVKGRFTISSDNAKNTVYLQMNSLKPEDTAVYYCAAVWARVCRNPYDYWGQGTQVTVS S
| ID | Name | Formula | Copies |
|---|---|---|---|
| RV2 | 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid | C19 H13 Cl N2 O5 | 1 |
Structural Insight into the Two-Step Mechanism of PAI-1 Inhibition by Small Molecule TM5484. Sillen, M., Miyata, T., Vaughan, D.E. et al. Int J Mol Sci (2021) 22. DOI 10.3390/ijms22031482 · PubMed
Other PDB entries of the same protein (UniProt P05121 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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