MolNFT v1 · #157931 · protein
VAV1 inhibited by an allosteric inhibitor: VAV1 inhibitors block gef activity
6NF1 · Proto-oncogene vav: “VAV1 inhibited by an allosteric inhibitor: VAV1 inhibitors block gef activity”. X-ray diffraction, 2 ligands (9JY, ZN), 3 pockets (best druggability 0.75). MolNFT v1 #157931 on GenesisL1: 3D structure, binding…
- PDB
- 6NF1
- Type
- protein
- Length
- 550 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proto-oncogene vav
- UniProt
- P15498
- Ligands
- 9JY, ZN
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proto-oncogene vav | protein | 550 | 54% helix, 12% strand | P15498 |
Ligands and binding sites
- 9JY · (2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 375 | 0.75 | 0.86 | 44 | empty |
| 2 | 926 | 0.73 | 0.77 | 84 | MES |
| 3 | 142 | 0.59 | 0.83 | 24 | 9JY |
Compared structures
- 6NF1 · Vav1 inhibited by an allosteric inhibitor: Vav1 inhibitors block GEF activity · the same entry in another collection · chain A against A, TM-score 1.00
- P15498 · AlphaFold monomer V2.0 prediction for proto-oncogene vav (P15498) · a predicted model of the same protein · chain A against A, TM-score 0.90
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 P15498
- Elsewhere: RCSB PDB 6NF1 · PDBe 6NF1 · UniProt P15498
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