MolNFT v1 · #61722 · protein
Crystal structure of the VEGFR2 kinase domain in complex with a benzisoxazole inhibitor
3DTW · Vascular endothelial growth factor receptor 2: “Crystal structure of the VEGFR2 kinase domain in complex with a benzisoxazole inhibitor”. X-ray diffraction, 1 ligand (A96), 3 pockets (best druggability 0.70). MolNFT v1 #61722 on…
- PDB
- 3DTW
- Type
- protein
- Length
- 557 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Vascular endothelial growth factor receptor 2
- EC
- 2.7.10.1
- UniProt
- P35968
- Ligands
- A96
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Vascular endothelial growth factor receptor 2 (EC 2.7.10.1) | protein | 288 | 45% helix, 16% strand | P35968 |
| B | Vascular endothelial growth factor receptor 2 (EC 2.7.10.1) | protein | 269 | 41% helix, 17% strand | P35968 |
Ligands and binding sites
- A96 · 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 376 | 0.70 | 0.82 | 37 | A96 |
| 2 | 339 | 0.68 | 0.82 | 42 | A96 |
| 3 | 440 | 0.62 | 0.76 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 520 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3DTW · Crystal structure of the VEGFR2 kinase domain in complex with a benzisoxazole inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P35968 · AlphaFold monomer V2.0 prediction for vascular endothelial growth factor receptor 2… · a predicted model of the same protein · chain B against A, TM-score 0.97
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 P35968
- Elsewhere: RCSB PDB 3DTW · PDBe 3DTW · UniProt P35968
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