MolNFT v1 · #31327 · protein
Crystal structure of a protein of unknown function AQ1966 from aquifex aeolicus VF5
2ARH · Hypothetical protein AQ_1966: “Crystal structure of a protein of unknown function AQ1966 from aquifex aeolicus VF5”. X-ray diffraction, 3 ligands (CA, SE, SO4), 6 pockets (best druggability 0.57). MolNFT v1 #31327 on GenesisL1: 3D…
- PDB
- 2ARH
- Type
- protein
- Length
- 584 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypothetical protein AQ_1966
- UniProt
- O67778
- Ligands
- CA, SE, SO4
- Pockets
- 6 · best druggability 0.57
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hypothetical protein AQ_1966 | protein | 198 | 41% helix, 24% strand | O67778 |
| B | Hypothetical protein AQ_1966 | protein | 197 | 43% helix, 27% strand | O67778 |
| C | Hypothetical protein AQ_1966 | protein | 189 | 33% helix, 25% strand | O67778 |
Ligands and binding sites
- CA · Calcium ion · metal · chains A
- SE · Selenium atom · ion · 2 copies · chains C
- SO4 · Sulfate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 380 | 0.57 | 0.75 | 43 | empty |
| 2 | 199 | 0.50 | 0.76 | 28 | empty |
| 3 | 170 | 0.47 | 0.76 | 28 | empty |
| 4 | 113 | 0.42 | 0.76 | 18 | empty |
| 5 | 50 | 0.29 | 0.74 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1012 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 955 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 899 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 modified (engineered).
Compared structures
- 2ARH · Crystal Structure of a Protein of Unknown Function AQ1966 from Aquifex aeolicus VF5 · 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 O67778
- Elsewhere: RCSB PDB 2ARH · PDBe 2ARH · UniProt O67778
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