MolNFT v1 · #118357 · protein
A de novo designed heptameric coiled coil cc-hept-I18BETAMECYS-L22H- I25E
5EZE · Cc-hept-bmecys-his-glu: “A de novo designed heptameric coiled coil cc-hept-I18BETAMECYS-L22H- I25E”. X-ray diffraction, 1 ligand (ACE), 1 pocket (best druggability 0.81). MolNFT v1 #118357 on GenesisL1: 3D structure, binding sites…
- PDB
- 5EZE
- Type
- protein
- Length
- 184 residues
- Chains
- 7
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cc-hept-bmecys-his-glu
- Ligands
- ACE
- Pockets
- 1 · best druggability 0.81
Structure
x-ray diffraction · 5 distinct chains · 91% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, F | Cc-hept-bmecys-his-glu | protein | 28 | 93% helix, 0% strand | — |
| B | Cc-hept-bmecys-his-glu | protein | 23 | 91% helix, 0% strand | — |
| C, E | Cc-hept-bmecys-his-glu | protein | 27 | 93% helix, 0% strand | — |
| D | Cc-hept-bmecys-his-glu | protein | 22 | 86% helix, 0% strand | — |
| G | Cc-hept-bmecys-his-glu | protein | 29 | 90% helix, 0% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · 7 copies · chains A, C, B, G, D, E, F
- GOL · Glycerol · additive · 2 copies · chains A, C, D
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 | 710 | 0.81 | 0.84 | 60 | empty |
Interfaces
9 interfaces between chains.
- A–F · 781 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 725 Ų buried · 6 hydrogen bonds · protein-protein
- B–G · 695 Ų buried · 9 hydrogen bonds · protein-protein
- F–G · 684 Ų buried · 2 hydrogen bonds · protein-protein
- B–E · 667 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 covalent, 7 modified (covalent ligand, nonstandard).
Compared structures
- 5EZE · A de novo designed heptameric coiled coil CC-Hept-I18betaMeCys-L22H-I25E · 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 5EZE · PDBe 5EZE
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