MolNFT v1 · #163639 · protein
Btk in complex with an inhibitor
6S90 · Tyrosine-protein kinase btk: “Btk in complex with an inhibitor”. X-ray diffraction, 1 ligand (L0Z), 4 pockets (best druggability 0.67). MolNFT v1 #163639 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6S90
- Type
- protein
- Length
- 524 residues
- Chains
- 2
- 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
- L0Z
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 262 | 42% helix, 18% strand | Q06187 |
Ligands and binding sites
- L0Z · 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2, 3-d]pyrimidin-4-yl]phenyl]benzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 392 | 0.67 | 0.80 | 57 | L0Z |
| 2 | 383 | 0.66 | 0.79 | 51 | L0Z |
| 3 | 332 | 0.58 | 0.76 | 47 | empty |
| 4 | 61 | 0.53 | 0.87 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 516 Ų buried · 6 hydrogen bonds · protein-protein
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 6S90 · PDBe 6S90 · UniProt Q06187
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