Research workbench
Crystal structure of SOS1 in complex with compound 6
Analyse Crystal structure of SOS1 in complex with compound 6 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AVS
- Type
- protein
- Length
- 928 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Son of sevenless homolog 1
- UniProt
- Q07889
- Ligands
- S3Q
- Pockets
- 13 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 60% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Son of sevenless homolog 1 | protein | 466 | 61% helix, 4% strand | Q07889 |
| B | Son of sevenless homolog 1 | protein | 462 | 60% helix, 4% strand | Q07889 |
Ligands and binding sites
- S3Q · 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine · ligand · 2 copies · chains A, B
- IMD · Imidazole · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1012 | 0.78 | 0.80 | 71 | IMD, S3Q |
| 2 | 139 | 0.44 | 0.76 | 27 | empty |
| 3 | 80 | 0.43 | 0.80 | 19 | empty |
| 4 | 94 | 0.43 | 0.78 | 18 | empty |
| 5 | 140 | 0.42 | 0.75 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 502 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7AVS · Crystal structure of SOS1 in complex with compound 6 · 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 Q07889
- Elsewhere: RCSB PDB 7AVS · PDBe 7AVS · UniProt Q07889
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