MolNFT v1 · #182834 · protein
Fragment-based drug design of a novel, covalent BRUTON'S tyrosine kinase inhibitor
7N5Y: “Fragment-based drug design of a novel, covalent BRUTON'S tyrosine kinase inhibitor”. X-ray diffraction, 1 ligand (0CI). MolNFT v1 #182834 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7N5Y
- Type
- protein
- Length
- 270 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- UniProt
- Q06187
- Ligands
- 0CI
Structure
x-ray diffraction · 1 distinct chain.
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | — | protein | 270 | — | Q06187 |
Ligands and binding sites
- 0CI · 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one · ligand · chains A
- IMD · Imidazole · additive · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Compared structures
- 7N5Y · Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q06187 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase btk (Q06187) · 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 Q06187
- Elsewhere: RCSB PDB 7N5Y · PDBe 7N5Y · UniProt Q06187
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