MolNFT v1 · #106163 · protein
Re-refinement of entry 1SOT, crystal structure of the degs stress sensor
4RR1 · Protease degs: “Re-refinement of entry 1SOT, crystal structure of the degs stress sensor”. X-ray diffraction, 2 ligands (NI, PO4), 7 pockets (best druggability 0.62). MolNFT v1 #106163 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4RR1
- Type
- protein
- Length
- 827 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease degs
- UniProt
- H9UXC8
- Ligands
- NI, PO4
- Pockets
- 7 · best druggability 0.62
Structure
x-ray diffraction · 3 distinct chains · 17% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protease degs | protein | 282 | 16% helix, 40% strand | H9UXC8 |
| B | Protease degs | protein | 277 | 17% helix, 37% strand | H9UXC8 |
| C | Protease degs | protein | 268 | 17% helix, 36% strand | H9UXC8 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 363 | 0.62 | 0.78 | 51 | empty |
| 2 | 110 | 0.57 | 0.85 | 23 | empty |
| 3 | 103 | 0.51 | 0.82 | 28 | empty |
| 4 | 59 | 0.41 | 0.82 | 18 | empty |
| 5 | 90 | 0.38 | 0.76 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–C · 868 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 822 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 808 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 17 modified (engineered).
Compared structures
- 4RR1 · re-refinement of entry 1sot, Crystal Structure of the DegS stress sensor · 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
- Every structure of UniProt H9UXC8
- Elsewhere: RCSB PDB 4RR1 · PDBe 4RR1 · UniProt H9UXC8
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