MolNFT v1 · #109405 · protein
The crystal structure of mupain-1-16-D9A in complex with murinised human upa at PH7.4
4X1S: “The crystal structure of mupain-1-16-D9A in complex with murinised human upa at PH7.4”. X-ray diffraction, 1 ligand (MRZ), 1 pocket (best druggability 0.44). MolNFT v1 #109405 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4X1S
- Type
- protein
- Length
- 256 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mupain-1-16; Urokinase-type plasminogen activator
- EC
- 3.4.21.73
- UniProt
- P00749
- Ligands
- MRZ
- Pockets
- 1 · best druggability 0.44
Structure
x-ray diffraction · 2 distinct chains · 11% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| P | Mupain-1-16 | protein | 10 | 0% helix, 10% strand | — |
| U | Urokinase-type plasminogen activator (EC 3.4.21.73) | protein | 246 | 11% helix, 39% strand | P00749 |
Ligands and binding sites
- MRZ · piperidine-1-carboximidamide · ligand · chains P, U
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 | 52 | 0.44 | 0.85 | 24 | MRZ |
Interfaces
1 interface between chains.
- P–U · 657 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 4X1S · The crystal structure of mupain-1-16-D9A in complex with murinised human uPA at pH7.4 · the same entry in another collection · chain P against P, 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 4X1S · PDBe 4X1S · UniProt P00749
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