MolNFT v1 · #103658 · protein
A de novo designed hexameric coiled coil cc-HEX2
4PN9: “A de novo designed hexameric coiled coil cc-HEX2”. X-ray diffraction, 1 ligand (ACE), 1 pocket (best druggability 0.85). MolNFT v1 #103658 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4PN9
- Type
- protein
- Length
- 177 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cc-HEX2
- Ligands
- ACE
- Pockets
- 1 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 90% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, F | Cc-HEX2 | protein | 29 | 93% helix, 0% strand | — |
| C, D, E | Cc-HEX2 | protein | 30 | 87% helix, 0% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · 5 copies · chains A, B, C, D, F
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 513 | 0.85 | 0.90 | 48 | empty |
Interfaces
6 interfaces between chains.
- A–F · 717 Ų buried · 2 hydrogen bonds · protein-protein
- E–F · 708 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 706 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 703 Ų buried · 1 hydrogen bond · protein-protein
- D–E · 702 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 covalent (covalent ligand).
Compared structures
- 4PN9 · A de novo designed hexameric coiled coil CC-Hex2 · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 4PN9 · PDBe 4PN9
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