Research workbench
Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4- fluoro-1H-pyrazol-1-YL)ETHOXY]-6-methylphenyl}-N-(2,2- difluoropropyl)-5,7-dihydro-6H-PYRROLO[3,4-D]PYRIMIDINE-6-carboxamide
Analyse Optimization of potent, selective, and orally bioavailable… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3R4P
- Type
- protein
- Length
- 444 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein HSP 90-alpha
- UniProt
- P07900
- Ligands
- FU7, PO4
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 222 | 41% helix, 24% strand | P07900 |
| B | Heat shock protein HSP 90-alpha | protein | 222 | 38% helix, 24% strand | P07900 |
Ligands and binding sites
- FU7 · 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 3 copies · chains A
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 | 1008 | 0.78 | 0.80 | 80 | empty |
| 2 | 297 | 0.64 | 0.80 | 33 | FU7 |
| 3 | 274 | 0.60 | 0.79 | 30 | FU7 |
| 4 | 191 | 0.43 | 0.73 | 33 | empty |
| 5 | 54 | 0.31 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1520 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 3R4P · Optimization of potent, selective, and orally bioavailable… · 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 P07900
- Elsewhere: RCSB PDB 3R4P · PDBe 3R4P · UniProt P07900
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