Research workbench
Crystal structure of cag repeats with synthetic CMBL3A compound (model II)
Analyse Crystal structure of cag repeats with synthetic CMBL3A compound (model II) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6QIS
- Type
- RNA
- Length
- 64 nucleotides
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*C)-3')
- Ligands
- J48, SO4
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain.
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*C)-3') | rna | 8 | — | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 769 | 0.70 | 0.77 | 28 | J48 |
| 2 | 824 | 0.68 | 0.76 | 27 | J48 |
Interfaces
18 interfaces between chains.
- E–F · 304 Ų buried · 16 hydrogen bonds · nucleic-nucleic
- G–H · 303 Ų buried · 17 hydrogen bonds · nucleic-nucleic
- C–D · 303 Ų buried · 18 hydrogen bonds · nucleic-nucleic
- A–B · 301 Ų buried · 19 hydrogen bonds · nucleic-nucleic
- D–F · 118 Ų buried · 3 hydrogen bonds · nucleic-nucleic
Compared structures
- 6QIS · Crystal structure of CAG repeats with synthetic CMBL3a compound (model II) · 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 6QIS · PDBe 6QIS
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