Research workbench
Plasminogen activator inhibitor type-1 in complex with the inhibitor AZ3976
Analyse Plasminogen activator inhibitor type-1 in complex with the inhibitor AZ3976 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4AQH
- Type
- protein
- Length
- 1,147 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Plasminogen activator inhibitor 1
- UniProt
- P05121
- Ligands
- TB7
- Pockets
- 14 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Plasminogen activator inhibitor 1 | protein | 382 | 29% helix, 34% strand | P05121 |
| B | Plasminogen activator inhibitor 1 | protein | 383 | 29% helix, 35% strand | P05121 |
Ligands and binding sites
- TB7 · Tert-butyl 3-[(4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 134 | 0.74 | 0.93 | 23 | TB7 |
| 2 | 139 | 0.70 | 0.90 | 26 | TB7 |
| 3 | 138 | 0.69 | 0.90 | 24 | TB7 |
| 4 | 168 | 0.59 | 0.82 | 29 | empty |
| 5 | 148 | 0.50 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 469 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4AQH · Plasminogen activator inhibitor type-1 in complex with the inhibitor AZ3976 · the same entry in another collection · chain A against A, TM-score 1.00
- P05121 · AlphaFold monomer V2.0 prediction for plasminogen activator inhibitor 1 (P05121) · a predicted model of the same protein · chain A against A, TM-score 0.88
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P05121
- Elsewhere: RCSB PDB 4AQH · PDBe 4AQH · UniProt P05121
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