MolNFT v1 · #147893 · protein
X-ray structure of the proprotein convertase furin bound with the competitive inhibitor phac-cit-val-arg-amba
6EQV: “X-ray structure of the proprotein convertase furin bound with the competitive inhibitor phac-cit-val-arg-amba”. X-ray diffraction, 6 ligands (HY1, CIR, 00S), 2 pockets (best druggability 0.47). MolNFT v1 #147893 on GenesisL1: 3D…
- PDB
- 6EQV
- Type
- protein
- Length
- 475 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Furin; HY1-lli-val-arg-00S
- EC
- 3.4.21.75
- UniProt
- P09958
- Ligands
- HY1, CIR, 00S, NA, CA, CL
- Pockets
- 2 · best druggability 0.47
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Furin (EC 3.4.21.75) | protein | 473 | 21% helix, 27% strand | P09958 |
| D | HY1-lli-val-arg-00S | protein | 2 | 0% helix, 0% strand | — |
Ligands and binding sites
- HY1 · Phenylacetaldehyde · ligand · chains A, D
- CIR · Citrulline · ligand · chains A, D
- 00S · 4-(aminomethyl)benzenecarboximidamide · ligand · chains A, D
- NA · Sodium ion · metal · 4 copies · chains A
- CA · Calcium ion · metal · 3 copies · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 120 | 0.47 | 0.79 | 16 | empty |
| 2 | 78 | 0.31 | 0.74 | 26 | empty |
Interfaces
1 interface between chains.
- A–D · 243 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 6EQV · X-ray structure of the proprotein convertase furin bound with the competitive inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- P09958 · AlphaFold monomer V2.0 prediction for furin (P09958) · 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 P09958
- Elsewhere: RCSB PDB 6EQV · PDBe 6EQV · UniProt P09958
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