MolNFT v1 · #75763 · protein
Crystal structure of plasminogen activator inhibitor-1 in a metastable active conformation.
3Q02 · Plasminogen activator inhibitor 1: “Crystal structure of plasminogen activator inhibitor-1 in a metastable active conformation.”. X-ray diffraction, 2 ligands (ZN, CL), 9 pockets (best druggability 0.57). MolNFT v1 #75763 on…
- PDB
- 3Q02
- Type
- protein
- Length
- 720 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Plasminogen activator inhibitor 1
- UniProt
- P05121
- Ligands
- ZN, CL
- Pockets
- 9 · best druggability 0.57
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Plasminogen activator inhibitor 1 | protein | 358 | 30% helix, 32% strand | P05121 |
| B | Plasminogen activator inhibitor 1 | protein | 362 | 29% helix, 32% strand | P05121 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 107 | 0.57 | 0.85 | 26 | empty |
| 2 | 167 | 0.56 | 0.80 | 31 | empty |
| 3 | 76 | 0.54 | 0.86 | 21 | EDO |
| 4 | 115 | 0.53 | 0.82 | 31 | empty |
| 5 | 118 | 0.52 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 925 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3Q02 · Crystal structure of plasminogen activator inhibitor-1 in a metastable active… · 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 0.99
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 3Q02 · PDBe 3Q02 · UniProt P05121
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