MolNFT v1 · #151831 · protein
X-ray structure of furin in complex with the cyclic inhibitor C[GLUTARYL-bvk-lys-arg-arg-tle-lys]-4-amba
6HZC: “X-ray structure of furin in complex with the cyclic inhibitor C[GLUTARYL-bvk-lys-arg-arg-tle-lys]-4-amba”. X-ray diffraction, 7 ligands (00S, PTD, BVK), 4 pockets (best druggability 0.46). MolNFT v1 #151831 on GenesisL1: 3D…
- PDB
- 6HZC
- Type
- protein
- Length
- 478 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Furin; Lys-arg-arg-tbg-lys-00S
- EC
- 3.4.21.75
- UniProt
- P09958
- Ligands
- 00S, PTD, BVK, CA, NA, PO4, CL
- Pockets
- 4 · best druggability 0.46
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Furin (EC 3.4.21.75) | protein | 473 | 21% helix, 28% strand | P09958 |
| B | Lys-arg-arg-tbg-lys-00S | protein | 5 | 0% helix, 20% strand | — |
Ligands and binding sites
- 00S · 4-(aminomethyl)benzenecarboximidamide · ligand · chains A, B
- PTD · Pentanedial · ligand · chains A, B
- BVK · 2-[4-(aminomethyl)phenyl]ethanoic acid · ligand · chains A, B
- CA · Calcium ion · metal · 3 copies · chains A
- NA · Sodium ion · metal · 3 copies · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
- CL · Chloride ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · 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 | 129 | 0.46 | 0.77 | 15 | empty |
| 2 | 68 | 0.34 | 0.77 | 17 | empty |
| 3 | 70 | 0.32 | 0.75 | 23 | empty |
| 4 | 68 | 0.27 | 0.72 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 479 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent, 3 disulfide, 1 modified (covalent ligand, disulfide, nonstandard).
Compared structures
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 6HZC · PDBe 6HZC · UniProt P09958
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