MolNFT v1 · #161576 · RNA
Crystal structure of cag repeats with synthetic CMBL3A compound (model I)
6QIR · RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*C)-3'): “Crystal structure of cag repeats with synthetic CMBL3A compound (model I)”. X-ray diffraction, 1 ligand (J48), 1 pocket (best druggability 0.30). MolNFT v1 #161576 on GenesisL1: 3D structure…
- PDB
- 6QIR
- Type
- RNA
- Length
- 32 nucleotides
- Chains
- 4
- 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
- Pockets
- 1 · best druggability 0.30
Structure
x-ray diffraction · 1 distinct chain.
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*C)-3') | rna | 8 | — | — |
Ligands and binding sites
- J48 · CMBL3a · ligand · 4 copies · chains A, B, 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 88 | 0.30 | 0.73 | 7 | empty |
Interfaces
3 interfaces between chains.
- C–D · 307 Ų buried · 14 hydrogen bonds · nucleic-nucleic
- A–B · 303 Ų buried · 15 hydrogen bonds · nucleic-nucleic
- B–C · 84 Ų buried · 8 hydrogen bonds · nucleic-nucleic
Compared structures
- 6QIR · Crystal structure of CAG repeats with synthetic CMBL3a compound (model I) · 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 6QIR · PDBe 6QIR
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