MolNFT v1 · #151353 · protein
X-ray structure of furin in complex with the cyclic peptide C[SUCCINYL-phe-2-nal-(ARG)3-lys]-lys-4-amba
6HLD: “X-ray structure of furin in complex with the cyclic peptide C[SUCCINYL-phe-2-nal-(ARG)3-lys]-lys-4-amba”. X-ray diffraction, 5 ligands (00S, CA, NA), 4 pockets (best druggability 0.48). MolNFT v1 #151353 on GenesisL1: 3D structure…
- PDB
- 6HLD
- Type
- protein
- Length
- 478 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Furin; Aln-arg-arg-arg-sll-lys-00S
- EC
- 3.4.21.75
- UniProt
- P09958
- Ligands
- 00S, CA, NA, PO4, CL
- Pockets
- 4 · best druggability 0.48
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 | 472 | 21% helix, 28% strand | P09958 |
| B | Aln-arg-arg-arg-sll-lys-00S | protein | 6 | 0% helix, 17% strand | — |
Ligands and binding sites
- 00S · 4-(aminomethyl)benzenecarboximidamide · 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 | 143 | 0.48 | 0.78 | 16 | empty |
| 2 | 57 | 0.42 | 0.83 | 22 | 00S |
| 3 | 72 | 0.34 | 0.76 | 17 | empty |
| 4 | 68 | 0.29 | 0.74 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 521 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 2 modified, 1 covalent (disulfide, nonstandard, covalent ligand).
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 6HLD · PDBe 6HLD · UniProt P09958
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