Research workbench
X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 1 (BEV241)
Analyse X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7O1U
- Type
- protein
- Length
- 472 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Furin
- EC
- 3.4.21.75
- UniProt
- P09958
- Ligands
- UYN, NAG, NA, CA, CL
- Pockets
- 4 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Furin (EC 3.4.21.75) | protein | 472 | 22% helix, 28% strand | P09958 |
Ligands and binding sites
- UYN · [[(2E)-2-[1-[3-[(E)-N-[[azaniumylidene(azanyl) methyl]amino]-C-methyl-carbonimidoyl]-5-azanyl-phenyl]ethylidene]hydrazinyl]-azanyl-methylidene]azanium · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- NA · Sodium ion · metal · 4 copies · chains A
- CA · Calcium ion · metal · 3 copies · chains A
- CL · Chloride ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 130 | 0.49 | 0.79 | 17 | empty |
| 2 | 101 | 0.34 | 0.74 | 21 | UYN |
| 3 | 53 | 0.29 | 0.76 | 12 | empty |
| 4 | 62 | 0.27 | 0.73 | 22 | DMS |
Modifications
Observed in the structure: 3 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 7O1U · X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 1 (BEV241) · 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 7O1U · PDBe 7O1U · UniProt P09958
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