MolNFT v1 · #180379 · protein
BTK1 soaked with compound 5, Y551 is sequestered
7KXL · Tyrosine-protein kinase btk: “BTK1 soaked with compound 5, Y551 is sequestered”. X-ray diffraction, 1 ligand (X9J), 3 pockets (best druggability 0.65). MolNFT v1 #180379 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7KXL
- Type
- protein
- Length
- 267 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
- X9J
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 267 | 43% helix, 17% strand | Q06187 |
Ligands and binding sites
- X9J · 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2, 4-oxadiazole-5-carboxamide · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · 3 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 | 368 | 0.65 | 0.80 | 47 | X9J |
| 2 | 80 | 0.54 | 0.85 | 18 | DMS |
| 3 | 80 | 0.38 | 0.77 | 18 | empty |
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 7KXL · PDBe 7KXL · UniProt Q06187
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