Research workbench
Btk in complex with LOU064, a potent and highly selective covalent inhibitor
Analyse Btk in complex with LOU064, a potent and highly selective covalent inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6TFP
- Type
- protein
- Length
- 1,335 residues
- Chains
- 5
- 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
- N6Z, NA
- Pockets
- 18 · best druggability 0.69
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 266 | 44% helix, 17% strand | Q06187 |
| B | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 275 | 42% helix, 16% strand | Q06187 |
| C, E | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 264 | 44% helix, 17% strand | Q06187 |
| D | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 266 | 44% helix, 17% strand | Q06187 |
Ligands and binding sites
- N6Z · ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl) amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide · ligand · 5 copies · chains A, B, C, D, E
- NA · Sodium ion · metal · 2 copies · chains A, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 375 | 0.69 | 0.81 | 46 | N6Z |
| 2 | 334 | 0.66 | 0.81 | 47 | N6Z |
| 3 | 368 | 0.66 | 0.80 | 50 | N6Z |
| 4 | 361 | 0.66 | 0.80 | 50 | N6Z |
| 5 | 341 | 0.66 | 0.81 | 41 | N6Z |
Interfaces
5 interfaces between chains.
- A–D · 832 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 672 Ų buried · 14 hydrogen bonds · protein-protein
- C–E · 621 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 571 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 45 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 covalent (covalent ligand).
Compared structures
- 6TFP · BTK in complex with LOU064, a potent and highly selective covalent inhibitor · the same entry in another collection · chain E against E, 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 0.99
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 6TFP · PDBe 6TFP · UniProt Q06187
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