MolNFT v1 · #114513 · protein
Michaelis complex of tpa-S195A:PAI-1
5BRR · Plasminogen activator inhibitor 1: “Michaelis complex of tpa-S195A:PAI-1”. X-ray diffraction, 6 pockets (best druggability 0.65). MolNFT v1 #114513 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5BRR
- Type
- protein
- Length
- 623 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Plasminogen activator inhibitor 1; Tissue-type plasminogen activator
- EC
- 3.4.21.68
- UniProt
- P05121, P00750
- Pockets
- 6 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| I | Plasminogen activator inhibitor 1 | protein | 372 | 28% helix, 31% strand | P05121 |
| E | Tissue-type plasminogen activator (EC 3.4.21.68) | protein | 251 | 11% helix, 35% strand | P00750 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 289 | 0.65 | 0.81 | 41 | empty |
| 2 | 138 | 0.55 | 0.82 | 22 | empty |
| 3 | 221 | 0.53 | 0.77 | 32 | GOL |
| 4 | 59 | 0.48 | 0.85 | 18 | empty |
| 5 | 126 | 0.48 | 0.78 | 20 | empty |
Interfaces
1 interface between chains.
- I–E · 1261 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 5BRR · Michaelis complex of tPA-S195A:PAI-1 · the same entry in another collection · chain I against I, TM-score 1.00
- P00750 · AlphaFold monomer V2.0 prediction for tissue-type plasminogen activator (P00750) · a predicted model of the same protein · chain E against A, TM-score 0.98
- P05121 · AlphaFold monomer V2.0 prediction for plasminogen activator inhibitor 1 (P05121) · a predicted model of the same protein · chain I against A, TM-score 0.96
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
- Every structure of UniProt P00750
- Elsewhere: RCSB PDB 5BRR · PDBe 5BRR · UniProt P05121 · UniProt P00750
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