MolNFT v1 · #164685 · protein
KRASG12C ligand complex
6T5U · V-ki-RAS2 kirsten rat sarcoma viral oncogene homolog…: “KRASG12C ligand complex”. X-ray diffraction, 3 ligands (GDP, MKW, MG), 1 pocket (best druggability 0.81). MolNFT v1 #164685 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6T5U
- 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, MKW, MG
- Pockets
- 1 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 37% 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 | 38% helix, 25% strand | A0A024RAV5 |
| B | V-ki-RAS2 kirsten rat sarcoma viral oncogene homolog, isoform CRA_B | protein | 167 | 37% helix, 26% strand | A0A024RAV5 |
Ligands and binding sites
- GDP · Guanosine-5'-diphosphate · ligand · 2 copies · chains A, B
- MKW · 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 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 | 867 | 0.81 | 0.84 | 104 | MG, GDP, MKW |
Interfaces
1 interface between chains.
- A–B · 483 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6T5U · 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 6T5U · PDBe 6T5U · UniProt A0A024RAV5
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