MolNFT v1 · #130310 · protein
BTK1 soaked with ibrutinib-rev
5P9I · Tyrosine-protein kinase btk: “BTK1 soaked with ibrutinib-rev”. X-ray diffraction, 1 ligand (1E8), 3 pockets (best druggability 0.68). MolNFT v1 #130310 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5P9I
- Type
- protein
- Length
- 271 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase btk
- EC
- 2.7.10.2
- UniProt
- Q06187
- Ligands
- 1E8
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 271 | 42% helix, 18% strand | Q06187 |
Ligands and binding sites
- 1E8 · 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 234 | 0.68 | 0.84 | 31 | 1E8 |
| 2 | 234 | 0.63 | 0.81 | 35 | empty |
| 3 | 101 | 0.40 | 0.76 | 18 | DMS |
Compared structures
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 5P9I · PDBe 5P9I · UniProt Q06187
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