MolNFT v1 · #160045 · protein
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor
6P8Z · GTPase KRAS: “Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor”. X-ray diffraction, 3 ligands (GDP, O5S, CA), 2 pockets (best druggability 0.76). MolNFT v1 #160045 on GenesisL1: 3D…
- PDB
- 6P8Z
- Type
- protein
- Length
- 331 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GTPase KRAS
- UniProt
- P01116
- Ligands
- GDP, O5S, CA
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | GTPase KRAS | protein | 165 | 38% helix, 25% strand | P01116 |
| B | GTPase KRAS | protein | 166 | 39% helix, 25% strand | P01116 |
Ligands and binding sites
- GDP · Guanosine-5'-diphosphate · ligand · 2 copies · chains A, B
- O5S · 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 587 | 0.76 | 0.82 | 68 | CA, GDP, O5S |
| 2 | 263 | 0.59 | 0.78 | 41 | CA, GDP, O5S |
Interfaces
1 interface between chains.
- A–B · 572 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6P8Z · Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide… · 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 6P8Z · PDBe 6P8Z · UniProt P01116
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