MolNFT v1 · #147852 · protein
RAS guanine exchange factor SOS1 (rem-CDC25) in complex with KRAS(G12C) and fragment screening hit F2
6EPN · GTPase KRAS: “RAS guanine exchange factor SOS1 (rem-CDC25) in complex with KRAS(G12C) and fragment screening hit F2”. X-ray diffraction, 1 ligand (BQ2), 8 pockets (best druggability 0.70). MolNFT v1 #147852 on GenesisL1: 3D…
- PDB
- 6EPN
- Type
- protein
- Length
- 631 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GTPase KRAS; Son of sevenless homolog 1
- UniProt
- P01116, Q07889
- Ligands
- BQ2
- Pockets
- 8 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| R | GTPase KRAS | protein | 169 | 39% helix, 25% strand | P01116 |
| S | Son of sevenless homolog 1 | protein | 462 | 59% helix, 5% strand | Q07889 |
Ligands and binding sites
- BQ2 · 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone · ligand · chains S
- GOL · Glycerol · additive · chains R, S
- DMS · Dimethyl sulfoxide · additive · chains S
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 354 | 0.70 | 0.83 | 45 | GOL |
| 2 | 278 | 0.69 | 0.84 | 48 | empty |
| 3 | 188 | 0.51 | 0.77 | 31 | empty |
| 4 | 176 | 0.47 | 0.76 | 33 | empty |
| 5 | 143 | 0.46 | 0.77 | 27 | empty |
Interfaces
1 interface between chains.
- R–S · 1758 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6EPN · Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment… · the same entry in another collection · chain R against R, 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 P01116
- Every structure of UniProt Q07889
- Elsewhere: RCSB PDB 6EPN · PDBe 6EPN · UniProt P01116 · UniProt Q07889
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