MolNFT v1 · #157945 · protein
Btk in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4- [(2S)-3-(dimethylamino)-2-HYDROXYPROPOXY]PHENYL}AMINO)-5,8- dihydropteridine-6,7-dione
6NFH · Tyrosine-protein kinase btk: “Btk in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4…”. X-ray diffraction, 1 ligand (KLM), 2 pockets (best druggability 0.69). MolNFT v1 #157945 on GenesisL1: 3D structure, binding sites…
- PDB
- 6NFH
- 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
- KLM
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 271 | 41% helix, 17% strand | Q06187 |
Ligands and binding sites
- KLM · 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione · ligand · chains A
- EDO · 1,2-ethanediol · additive · 6 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 458 | 0.69 | 0.80 | 58 | KLM, EDO |
| 2 | 100 | 0.39 | 0.76 | 19 | EDO |
Compared structures
- 6NFH · BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)… · 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 0.97
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 6NFH · PDBe 6NFH · UniProt Q06187
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