MolNFT v1 · #114639 · protein
Fragment-based discovery of potent and selective DDR1/2 inhibitors
5BVO · Epithelial discoidin domain-containing receptor 1: “Fragment-based discovery of potent and selective DDR1/2 inhibitors”. X-ray diffraction, 2 ligands (4VE, IOD), 1 pocket (best druggability 0.74). MolNFT v1 #114639 on GenesisL1: 3D…
- PDB
- 5BVO
- Type
- protein
- Length
- 276 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Epithelial discoidin domain-containing receptor 1
- EC
- 2.7.10.1
- UniProt
- Q08345
- Ligands
- 4VE, IOD
- Pockets
- 1 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epithelial discoidin domain-containing receptor 1 (EC 2.7.10.1) | protein | 276 | 43% helix, 17% strand | Q08345 |
Ligands and binding sites
- 4VE · N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide · ligand · chains A
- IOD · Iodide ion · ion · 7 copies · 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 | 546 | 0.74 | 0.81 | 55 | IOD, 4VE |
Compared structures
- 5BVO · Fragment-based discovery of potent and selective DDR1/2 inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- Q08345 · AlphaFold monomer V2.0 prediction for epithelial discoidin domain- containing receptor 1… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q08345
- Elsewhere: RCSB PDB 5BVO · PDBe 5BVO · UniProt Q08345
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