MolNFT v1 · #143482 · protein
Crystal structure of small molecule ars-917 covalently bound to K-RAS G12C
6B0Y · GTPase KRAS: “Crystal structure of small molecule ars-917 covalently bound to K-RAS G12C”. X-ray diffraction, 3 ligands (8ZG, GDP, CA), 1 pocket (best druggability 0.82). MolNFT v1 #143482 on GenesisL1: 3D structure, binding sites…
- PDB
- 6B0Y
- Type
- protein
- Length
- 335 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GTPase KRAS
- UniProt
- P01116
- Ligands
- 8ZG, GDP, CA
- Pockets
- 1 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | GTPase KRAS | protein | 168 | 38% helix, 25% strand | P01116 |
| B | GTPase KRAS | protein | 167 | 37% helix, 25% strand | P01116 |
Ligands and binding sites
- 8ZG · 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one · ligand · 2 copies · chains A, B
- GDP · Guanosine-5'-diphosphate · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 962 | 0.82 | 0.83 | 100 | CA, 8ZG, GDP, GOL |
Interfaces
1 interface between chains.
- A–B · 493 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6B0Y · Crystal Structure of small molecule ARS-917 covalently bound to K-Ras G12C · 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 P01116
- Elsewhere: RCSB PDB 6B0Y · PDBe 6B0Y · UniProt P01116
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