MolNFT v1 · #157360 · protein
Crystal structure of TIE2 in complex with decipera compound DP1919
6MWE · Angiopoietin-1 receptor: “Crystal structure of TIE2 in complex with decipera compound DP1919”. X-ray diffraction, 2 ligands (919, SO4), 5 pockets (best druggability 0.73). MolNFT v1 #157360 on GenesisL1: 3D structure, binding sites…
- PDB
- 6MWE
- Type
- protein
- Length
- 582 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Angiopoietin-1 receptor
- EC
- 2.7.10.1
- UniProt
- Q02763
- Ligands
- 919, SO4
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Angiopoietin-1 receptor (EC 2.7.10.1) | protein | 292 | 42% helix, 19% strand | Q02763 |
| B | Angiopoietin-1 receptor (EC 2.7.10.1) | protein | 290 | 42% helix, 18% strand | Q02763 |
Ligands and binding sites
- 919 · 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 460 | 0.73 | 0.82 | 53 | 919 |
| 2 | 448 | 0.72 | 0.82 | 51 | 919 |
| 3 | 832 | 0.67 | 0.74 | 73 | empty |
| 4 | 102 | 0.44 | 0.78 | 26 | empty |
| 5 | 79 | 0.40 | 0.78 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 249 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6MWE · Crystal structure of TIE2 in complex with decipera compound DP1919 · the same entry in another collection · chain A against A, TM-score 1.00
- Q02763 · AlphaFold monomer V2.0 prediction for angiopoietin-1 receptor (Q02763) · a predicted model of the same protein · chain B against A, TM-score 0.93
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 Q02763
- Elsewhere: RCSB PDB 6MWE · PDBe 6MWE · UniProt Q02763
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