MolNFT v1 · #95720 · protein
Structure of mitochondrial HSP90 (TRAP1) with ADP-ALF4-
4IYN · TNF receptor-associated protein 1: “Structure of mitochondrial HSP90 (TRAP1) with ADP-ALF4-”. X-ray diffraction, 4 ligands (ADP, ALF, CO), 20 pockets (best druggability 0.79). MolNFT v1 #95720 on GenesisL1: 3D structure, binding…
- PDB
- 4IYN
- Type
- protein
- Length
- 1,205 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TNF receptor-associated protein 1
- UniProt
- A8WFV1
- Ligands
- ADP, ALF, CO, MG
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | TNF receptor-associated protein 1 | protein | 596 | 41% helix, 21% strand | A8WFV1 |
| B | TNF receptor-associated protein 1 | protein | 609 | 42% helix, 21% strand | A8WFV1 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- ALF · Tetrafluoroaluminate ion · ligand · 2 copies · chains A, B
- CO · Cobalt (II) ion · metal · 4 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 300 | 0.79 | 0.90 | 43 | ADP, ALF, MG |
| 2 | 273 | 0.79 | 0.91 | 41 | ADP, ALF, MG |
| 3 | 1100 | 0.76 | 0.79 | 111 | empty |
| 4 | 750 | 0.74 | 0.80 | 68 | empty |
| 5 | 69 | 0.64 | 0.92 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 5576 Ų buried · 72 hydrogen bonds · protein-protein
Compared structures
- 4IYN · Structure of mitochondrial Hsp90 (TRAP1) with ADP-ALF4- · 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 A8WFV1
- Elsewhere: RCSB PDB 4IYN · PDBe 4IYN · UniProt A8WFV1
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