MolNFT v1 · #119218 · protein
Structure of heat shock-related 70KDA protein 2 with small- molecule ligand 1H-1,2,4-triazol-3-amine (AT485) in an alternate binding site.
5FPE: “Structure of heat shock-related 70KDA protein 2 with small- molecule ligand 1H-1,2,4-triazol-3-amine (AT485)…”. X-ray diffraction, 1 ligand (3TR), 2 pockets (best druggability 0.79). MolNFT v1 #119218 on GenesisL1: 3D structure…
- PDB
- 5FPE
- Type
- protein
- Length
- 758 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock-related 70KDA protein 2
- UniProt
- P54652
- Ligands
- 3TR
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock-related 70KDA protein 2 | protein | 377 | 41% helix, 29% strand | P54652 |
| B | Heat shock-related 70KDA protein 2 | protein | 381 | 39% helix, 29% strand | P54652 |
Ligands and binding sites
- 3TR · 3-amino-1,2,4-triazole · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1058 | 0.79 | 0.81 | 90 | 3TR |
| 2 | 1011 | 0.75 | 0.78 | 95 | 3TR |
Interfaces
1 interface between chains.
- A–B · 895 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 5FPE · Structure of heat shock-related 70kDA protein 2 with small-molecule ligand… · the same entry in another collection · chain A against A, TM-score 1.00
- P54652 · AlphaFold monomer V2.0 prediction for heat shock-related 70 kda protein 2 (P54652) · a predicted model of the same protein · chain A against A, TM-score 0.85
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 P54652
- Elsewhere: RCSB PDB 5FPE · PDBe 5FPE · UniProt P54652
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