MolNFT v1 · #173917 · protein
Het-N2-SO3- - de novo designed three-helix heterodimer with cysteine S-sulfate at the N2 position of the alpha-helix
7BEY · 'positive' strand: “Het-N2-SO3- - de novo designed three-helix heterodimer with cysteine S-sulfate at the N2 position of the…”. X-ray diffraction, 3 ligands (ACE, NH2, SO4), 1 pocket (best druggability 0.55). MolNFT v1 #173917 on…
- PDB
- 7BEY
- Type
- protein
- Length
- 192 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 'positive' strand; 'cys-N2-SO3-' strand
- Ligands
- ACE, NH2, SO4
- Pockets
- 1 · best druggability 0.55
Structure
x-ray diffraction · 2 distinct chains · 86% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | 'positive' strand | protein | 48 | 85% helix, 0% strand | — |
| B, D | 'cys-N2-SO3-' strand | protein | 48 | 88% helix, 0% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · 4 copies · chains A, B, C, D
- NH2 · Amino group · ion · 4 copies · chains A, B, D, C
- SO4 · Sulfate ion · ion · 2 copies · chains B, 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 | 222 | 0.55 | 0.78 | 28 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1234 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 1231 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 567 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 138 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 119 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent, 2 modified (covalent ligand, nonstandard).
Compared structures
- 7BEY · Het-N2-SO3- - De novo designed three-helix heterodimer with Cysteine S-sulfate at the N2… · 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 7BEY · PDBe 7BEY
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