MolNFT v1 · #105787 · protein
Itk kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian- 2-YL)(PHENYL)METHYL]-1H- pyrazol-4-yl}-5,5-difluoro-5A-methyl-1H,4H, 4AH,5H,5AH,6H-CYCLOPROPA[F]INDAZOLE-3-carboxamide
4RFM · Tyrosine-protein kinase ITK/TSK: “Itk kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian- 2-YL)(PHENYL)METHYL]-1H…”. X-ray diffraction, 1 ligand (3P6), 2 pockets (best druggability 0.68). MolNFT v1 #105787 on…
- PDB
- 4RFM
- Type
- protein
- Length
- 249 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase ITK/TSK
- EC
- 2.7.10.2
- UniProt
- Q08881
- Ligands
- 3P6
- Pockets
- 2 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 249 | 44% helix, 16% strand | Q08881 |
Ligands and binding sites
- 3P6 · (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide · ligand · 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 | 249 | 0.68 | 0.84 | 43 | 3P6 |
| 2 | 70 | 0.32 | 0.75 | 17 | empty |
Compared structures
- 4RFM · ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q08881
- Elsewhere: RCSB PDB 4RFM · PDBe 4RFM · UniProt Q08881
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