MolNFT v1 · #157381 · protein
Crystal structure of human sting (G230A, H232R, R293Q) in complex with compound 1
6MX3 · Stimulator of interferon genes protein: “Crystal structure of human sting (G230A, H232R, R293Q) in complex with compound 1”. X-ray diffraction, 2 ligands (K5P, CA), 4 pockets (best druggability 0.43). MolNFT v1 #157381 on GenesisL1…
- PDB
- 6MX3
- Type
- protein
- Length
- 333 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Stimulator of interferon genes protein
- UniProt
- Q86WV6
- Ligands
- K5P, CA
- Pockets
- 4 · best druggability 0.43
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Stimulator of interferon genes protein | protein | 163 | 46% helix, 21% strand | Q86WV6 |
| B | Stimulator of interferon genes protein | protein | 170 | 48% helix, 21% strand | Q86WV6 |
Ligands and binding sites
- K5P · (3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 183 | 0.43 | 0.73 | 21 | K5P |
| 2 | 70 | 0.30 | 0.74 | 16 | empty |
| 3 | 62 | 0.28 | 0.73 | 15 | empty |
| 4 | 56 | 0.26 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 822 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6MX3 · Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1 · the same entry in another collection · chain A against A, TM-score 1.00
- Q86WV6 · AlphaFold monomer V2.0 prediction for stimulator of interferon genes protein (Q86WV6) · a predicted model of the same protein · chain B against A, TM-score 0.94
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 Q86WV6
- Elsewhere: RCSB PDB 6MX3 · PDBe 6MX3 · UniProt Q86WV6
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