MolNFT v1 · #183942 · protein
KRASG12C ligand complex
7O83 · V-ki-RAS2 kirsten rat sarcoma viral oncogene homolog…: “KRASG12C ligand complex”. X-ray diffraction, 4 ligands (GDP, V52, MG), 1 pocket (best druggability 0.83). MolNFT v1 #183942 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7O83
- Type
- protein
- Length
- 335 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- V-ki-RAS2 kirsten rat sarcoma viral oncogene homolog, isoform CRA_B
- UniProt
- A0A024RAV5
- Ligands
- GDP, V52, MG, CA
- Pockets
- 1 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | V-ki-RAS2 kirsten rat sarcoma viral oncogene homolog, isoform CRA_B | protein | 168 | 36% helix, 25% strand | A0A024RAV5 |
| B | V-ki-RAS2 kirsten rat sarcoma viral oncogene homolog, isoform CRA_B | protein | 167 | 36% helix, 26% strand | A0A024RAV5 |
Ligands and binding sites
- GDP · Guanosine-5'-diphosphate · ligand · 2 copies · chains A, B
- V52 · 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014, 18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CA · Calcium ion · metal · chains A
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 | 1026 | 0.83 | 0.84 | 95 | MG, GDP, V52 |
Interfaces
1 interface between chains.
- A–B · 519 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7O83 · KRasG12C ligand complex · 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 A0A024RAV5
- Elsewhere: RCSB PDB 7O83 · PDBe 7O83 · UniProt A0A024RAV5
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