MolNFT v1 · #157946 · protein
Btk in complex with inhibitor N-(3-{[(2,6-dimethylphenyl) METHYL]AMINO}-7-METHOXYINDENO[1,2-C]PYRAZOL-6-YL)METHANESULFONAMIDE
6NFI · Tyrosine-protein kinase btk: “Btk in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)…”. X-ray diffraction, 2 ligands (KLP, SO4), 1 pocket (best druggability 0.63). MolNFT v1 #157946 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6NFI
- Type
- protein
- Length
- 243 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
- KLP, SO4
- Pockets
- 1 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 243 | 44% helix, 16% strand | Q06187 |
Ligands and binding sites
- KLP · N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 278 | 0.63 | 0.81 | 30 | KLP |
Compared structures
- 6NFI · BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2… · 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 0.95
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 6NFI · PDBe 6NFI · UniProt Q06187
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