MolNFT v1 · #84138 · protein
Structure of human ROS1 kinase domain in complex with crizotinib
3ZBF · Proto-oncogene tyrosine-protein kinase ROS: “Structure of human ROS1 kinase domain in complex with crizotinib”. X-ray diffraction, 1 ligand (VGH), 2 pockets (best druggability 0.57). MolNFT v1 #84138 on GenesisL1: 3D structure…
- PDB
- 3ZBF
- Type
- protein
- Length
- 281 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proto-oncogene tyrosine-protein kinase ROS
- EC
- 2.7.10.1
- UniProt
- P08922
- Ligands
- VGH
- Pockets
- 2 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proto-oncogene tyrosine-protein kinase ROS (EC 2.7.10.1) | protein | 281 | 42% helix, 16% strand | P08922 |
Ligands and binding sites
- VGH · 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine · 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 | 208 | 0.57 | 0.79 | 33 | VGH |
| 2 | 52 | 0.28 | 0.74 | 15 | empty |
Compared structures
- 3ZBF · Structure of Human ROS1 Kinase Domain in Complex with Crizotinib · the same entry in another collection · chain A against A, TM-score 1.00
- P08922 · AlphaFold monomer V2.0 prediction for proto-oncogene tyrosine-protein kinase ROS (P08922) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P08922
- Elsewhere: RCSB PDB 3ZBF · PDBe 3ZBF · UniProt P08922
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