MolNFT v1 · #142038 · protein
Crystal structure of HSP90-alpha N-terminal domain in complex with 4- (3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H- PYRAZOLO[3,4-B]PYRIDIN-1-yl)-3-methylbenzamide
5ZR3 · Heat shock protein HSP 90-alpha: “Crystal structure of HSP90-alpha N-terminal domain in complex with 4…”. X-ray diffraction, 1 ligand (9J0), 6 pockets (best druggability 0.86). MolNFT v1 #142038 on GenesisL1: 3D structure, binding…
- PDB
- 5ZR3
- Type
- protein
- Length
- 848 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein HSP 90-alpha
- UniProt
- P07900
- Ligands
- 9J0
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, G | Heat shock protein HSP 90-alpha | protein | 212 | 46% helix, 23% strand | P07900 |
| C | Heat shock protein HSP 90-alpha | protein | 216 | 44% helix, 22% strand | P07900 |
| E | Heat shock protein HSP 90-alpha | protein | 208 | 46% helix, 23% strand | P07900 |
Ligands and binding sites
- 9J0 · 3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide · ligand · 4 copies · chains A, C, E, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 987 | 0.86 | 0.87 | 104 | 9J0 |
| 2 | 1072 | 0.86 | 0.86 | 106 | 9J0 |
| 3 | 243 | 0.69 | 0.85 | 34 | empty |
| 4 | 90 | 0.39 | 0.77 | 23 | empty |
| 5 | 54 | 0.38 | 0.82 | 15 | empty |
Interfaces
5 interfaces between chains.
- A–C · 814 Ų buried · 4 hydrogen bonds · protein-protein
- E–G · 772 Ų buried · 4 hydrogen bonds · protein-protein
- C–E · 463 Ų buried · 8 hydrogen bonds · protein-protein
- C–G · 115 Ų buried · 2 hydrogen bonds · protein-protein
- A–G · 51 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5ZR3 · Crystal structure of Hsp90-alpha N-terminal domain in complex with… · 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 5ZR3 · PDBe 5ZR3 · UniProt P07900
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