MolNFT v1 · #186095 · protein
X-ray structure of furin in complex with the dichlorophenylpyridine- based inhibitor 5
7QXZ: “X-ray structure of furin in complex with the dichlorophenylpyridine- based inhibitor 5”. X-ray diffraction, 4 ligands (I0M, CA, NA), 4 pockets (best druggability 0.51). MolNFT v1 #186095 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7QXZ
- Type
- protein
- Length
- 473 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
- I0M, CA, NA, CL
- Pockets
- 4 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Furin (EC 3.4.21.75) | protein | 473 | 20% helix, 27% strand | P09958 |
Ligands and binding sites
- I0M · 2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid · ligand · chains A
- CA · Calcium ion · metal · 3 copies · chains A
- NA · Sodium ion · metal · 2 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
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 65 | 0.51 | 0.85 | 16 | I0M |
| 2 | 139 | 0.49 | 0.79 | 17 | empty |
| 3 | 63 | 0.34 | 0.77 | 13 | empty |
| 4 | 75 | 0.30 | 0.74 | 24 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 7QXZ · X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 5 · 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 7QXZ · PDBe 7QXZ · UniProt P09958
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