MolNFT v1 · #76514 · protein
Potent and selective bicyclic peptide inhibitor (UK18) of human urokinase-type plasminogen ACTIVATOR(UPA)
3QN7: “Potent and selective bicyclic peptide inhibitor (UK18) of human urokinase-type plasminogen ACTIVATOR(UPA)”. X-ray diffraction, 1 ligand (ZBR), 1 pocket (best druggability 0.50). MolNFT v1 #76514 on GenesisL1: 3D structure, binding…
- PDB
- 3QN7
- Type
- protein
- Length
- 261 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Urokinase-type plasminogen activator; Bicyclic peptide inhibitor
- EC
- 3.4.21.73
- UniProt
- P00749
- Ligands
- ZBR
- Pockets
- 1 · best druggability 0.50
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Urokinase-type plasminogen activator (EC 3.4.21.73) | protein | 245 | 9% helix, 39% strand | P00749 |
| B | Bicyclic peptide inhibitor | protein | 16 | 0% helix, 0% strand | — |
Ligands and binding sites
- ZBR · 1,3,5-tris(bromomethyl)benzene · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 51 | 0.50 | 0.88 | 21 | ZBR |
Interfaces
1 interface between chains.
- A–B · 829 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide, 3 covalent (disulfide, covalent ligand).
Compared structures
- 3QN7 · Potent and selective bicyclic peptide inhibitor (UK18) of human urokinase-type… · the same entry in another collection · chain A against A, TM-score 1.00
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 P00749
- Elsewhere: RCSB PDB 3QN7 · PDBe 3QN7 · UniProt P00749
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