Crystal Structure of a novel small molecule inactivator bound to plasminogen activator inhibitor-1. Determined by X-ray diffraction at 2.19 Å resolution. Released 25 Dec 2013.
Explore 4G8R in 3D Show helices and sheets RCSB PDB PDBe
4G8R contains 32 α-helices and 32 β-strands across 2 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 | 7-26 | 20 | |
| β-strand | 32-34 | 3 | 1 |
| α-helix | 36-47 | 12 | |
| α-helix | 52-62 | 11 | |
| α-helix | 71-82 | 12 | |
| β-strand | 91-100 | 10 | 2 |
| α-helix | 105-106 | 2 | |
| α-helix | 109-117 | 9 | |
| β-strand | 122-124 | 3 | 2 |
| α-helix | 129-143 | 15 | |
| α-helix | 153-156 | 4 | |
| β-strand | 163-172 | 10 | 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 |
| α-helix | 229-231 | 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 | 351-353 | 3 | 1 |
| β-strand | 358-364 | 7 | 1 |
| β-strand | 369-376 | 8 | 1 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 5-25 | 21 | |
| β-strand | 32-34 | 3 | 4 |
| α-helix | 36-47 | 12 | |
| α-helix | 52-62 | 11 | |
| α-helix | 71-82 | 12 | |
| β-strand | 91-100 | 10 | 5 |
| α-helix | 105-106 | 2 | |
| α-helix | 109-117 | 9 | |
| α-helix | 121 | 1 | |
| β-strand | 122-124 | 3 | 5 |
| α-helix | 129-143 | 15 | |
| α-helix | 152-156 | 5 | |
| β-strand | 163-172 | 10 | 5 |
| β-strand | 175 | 1 | 6 |
| α-helix | 178-180 | 3 | |
| α-helix | 181-183 | 3 | |
| β-strand | 185-190 | 6 | 4 |
| β-strand | 196-214 | 19 | 4 |
| β-strand | 220-227 | 8 | 4 |
| β-strand | 228 | 1 | 6 |
| α-helix | 229-231 | 3 | |
| β-strand | 233-240 | 8 | 4 |
| α-helix | 248-251 | 4 | |
| α-helix | 256-265 | 10 | |
| β-strand | 267-276 | 10 | 4 |
| β-strand | 278-285 | 8 | 5 |
| α-helix | 287-292 | 6 | |
| α-helix | 297-299 | 3 | |
| β-strand | 319-328 | 10 | 5 |
| β-strand | 350-353 | 4 | 4 |
| β-strand | 358-364 | 7 | 4 |
| β-strand | 369-376 | 8 | 4 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Plasminogen activator inhibitor-1 | A, B | protein | 376 | Homo sapiens | P05121 (AlphaFold model) |
>4G8R_1 Plasminogen activator inhibitor-1 (chains A, B) APSYVAHLASDFGVRVFQQVAQASKDRNVVFSPYGVASVLAMLQLTTGGETQQQIQAAMG FKIDDKGMAPALRHLYKELMGPWNKDEISTTDAIFVQRDLKLVQGFMPHFFRLFRSTVKQ VDFSEVERARFIINDWVKTHTKGMISHLLGTGAVDQLTRLVLVNALYFNGQWKTPFPDSS THRRLFHKSDGSTVSVPMMAQTNKFNYTEFTTPDGHYYDILELPYHGDTLSMFIAAPYEK EVPLSALTNILSAQLISHWKGNMTRLPRLLVLPKFSLETEVDLRKPLENLGMTDMFRQFQ ADFTSLSDQEPLHVALALQKVKIEVNESGTVASSSTAVIVSARMAPEEIIIDRPFLFVVR HNPTGTVLFMGQVMEP
| ID | Name | Formula | Copies |
|---|---|---|---|
| 96P | (2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl… | C25 H20 F3 N O12 | 2 |
Water and common crystallization additives (SO4) are not listed.
Mechanistic characterization and crystal structure of a small molecule inactivator bound to plasminogen activator inhibitor-1. Li, S.H., Reinke, A.A., Sanders, K.L. et al. Proc Natl Acad Sci U S A (2013) 110:E4941-E4949. DOI 10.1073/pnas.1216499110 · 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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