MolNFT v1 · #86596 · protein
Aminoalkylpyrimidine inhibitor complexes with JAK2
4BBF · Tyrosine-protein kinase JAK2: “Aminoalkylpyrimidine inhibitor complexes with JAK2”. X-ray diffraction, 1 ligand (O19), 14 pockets (best druggability 0.75). MolNFT v1 #86596 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4BBF
- Type
- protein
- Length
- 1,152 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK2
- EC
- 2.7.10.2
- UniProt
- O60674
- Ligands
- O19
- Pockets
- 14 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 288 | 44% helix, 19% strand | O60674 |
Ligands and binding sites
- O19 · (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 729 | 0.75 | 0.80 | 64 | O19 |
| 2 | 558 | 0.75 | 0.82 | 55 | O19 |
| 3 | 693 | 0.74 | 0.80 | 64 | O19 |
| 4 | 676 | 0.74 | 0.80 | 68 | O19 |
| 5 | 354 | 0.63 | 0.79 | 40 | empty |
Interfaces
5 interfaces between chains.
- A–D · 638 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 606 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 469 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 337 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 336 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4BBF · Aminoalkylpyrimidine Inhibitor Complexes with JAK2 · the same entry in another collection · chain C against C, 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 O60674
- Elsewhere: RCSB PDB 4BBF · PDBe 4BBF · UniProt O60674
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