MolNFT v1 · #185681 · protein
JAK2 in complex with 4-(2-{[5-(DIMETHYLAMINO)PENTYL]AMINO}-8-{[(2S)-1- hydroxypropan-2-YL]AMINO}QUINAZOLIN-6-yl)-5-ethyl-2-fluorophenol
7Q7W · Tyrosine-protein kinase JAK2: “JAK2 in complex with 4-(2-{[5-(DIMETHYLAMINO)PENTYL]AMINO}-8-{[(2S)-1…”. X-ray diffraction, 1 ligand (9HR), 3 pockets (best druggability 0.71). MolNFT v1 #185681 on GenesisL1: 3D structure, binding…
- PDB
- 7Q7W
- Type
- protein
- Length
- 292 residues
- Chains
- 1
- 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
- 9HR
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 292 | 46% helix, 19% strand | O60674 |
Ligands and binding sites
- 9HR · 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 271 | 0.71 | 0.86 | 28 | 9HR |
| 2 | 155 | 0.51 | 0.79 | 29 | empty |
| 3 | 76 | 0.32 | 0.74 | 22 | empty |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 7Q7W · JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]a… · 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 O60674
- Elsewhere: RCSB PDB 7Q7W · PDBe 7Q7W · UniProt O60674
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