MolNFT v1 · #187527 · protein
Human sting bound to both cgamp and 1-[(2-chloro-6-fluorophenyl) methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-2,3- dihydro-1H-indole-6-carboxamide (compound 53)
7SII · Stimulator of interferon genes protein: “Human sting bound to both cgamp and 1-[(2-chloro-6-fluorophenyl)…”. Electron microscopy, 2 ligands (9IM, 1SY), 20 pockets (best druggability 0.85). MolNFT v1 #187527 on GenesisL1: 3D…
- PDB
- 7SII
- Type
- protein
- Length
- 1,286 residues
- Chains
- 4
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Stimulator of interferon genes protein
- UniProt
- Q86WV6
- Ligands
- 9IM, 1SY
- Pockets
- 20 · best druggability 0.85
Structure
electron microscopy · 2 distinct chains · 57% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Stimulator of interferon genes protein | protein | 324 | 57% helix, 14% strand | Q86WV6 |
| B, D | Stimulator of interferon genes protein | protein | 319 | 58% helix, 15% strand | Q86WV6 |
Ligands and binding sites
- 9IM · 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide · ligand · 2 copies · chains A, B, C, D
- 1SY · cGAMP · ligand · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 349 | 0.85 | 0.94 | 38 | 1SY |
| 2 | 354 | 0.85 | 0.94 | 38 | 1SY |
| 3 | 561 | 0.83 | 0.88 | 41 | empty |
| 4 | 280 | 0.82 | 0.93 | 31 | 9IM |
| 5 | 286 | 0.82 | 0.93 | 31 | 9IM |
Interfaces
6 interfaces between chains.
- A–B · 5699 Ų buried · 49 hydrogen bonds · protein-protein
- C–D · 5691 Ų buried · 50 hydrogen bonds · protein-protein
- A–C · 1129 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 347 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 345 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 7SII · Human STING bound to both cGAMP and 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo… · 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 0.59
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 7SII · PDBe 7SII · UniProt Q86WV6
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