MolNFT v1 · #58388 · protein
HSP90 alpha N-terminal domain in complex with an aminotriazine fragment molecule
3B24 · Heat shock protein HSP 90-alpha: “HSP90 alpha N-terminal domain in complex with an aminotriazine fragment molecule”. X-ray diffraction, 2 ligands (B2J, MG), 4 pockets (best druggability 0.65). MolNFT v1 #58388 on GenesisL1: 3D…
- PDB
- 3B24
- Type
- protein
- Length
- 419 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
- B2J, MG
- Pockets
- 4 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 209 | 44% helix, 22% strand | P07900 |
| B | Heat shock protein HSP 90-alpha | protein | 210 | 42% helix, 23% strand | P07900 |
Ligands and binding sites
- B2J · 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 289 | 0.65 | 0.81 | 29 | B2J |
| 2 | 187 | 0.61 | 0.82 | 27 | B2J |
| 3 | 329 | 0.56 | 0.76 | 36 | empty |
| 4 | 95 | 0.35 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 393 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3B24 · Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule · 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 3B24 · PDBe 3B24 · UniProt P07900
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