MolNFT v1 · #75042 · protein
Crystal structure of the N-terminal domain of an HSP90 from plasmodium falciparum, PFL1070C in the presence of a thienopyrimidine derivative
3PEH · Endoplasmin homolog: “Crystal structure of the N-terminal domain of an HSP90 from plasmodium falciparum, PFL1070C in the presence…”. X-ray diffraction, 2 ligands (IBD, SO4), 5 pockets (best druggability 0.64). MolNFT v1 #75042 on…
- PDB
- 3PEH
- Type
- protein
- Length
- 523 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endoplasmin homolog
- UniProt
- Q8I0V4
- Ligands
- IBD, SO4
- Pockets
- 5 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Endoplasmin homolog | protein | 261 | 38% helix, 27% strand | Q8I0V4 |
| B | Endoplasmin homolog | protein | 262 | 37% helix, 27% strand | Q8I0V4 |
Ligands and binding sites
- IBD · 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 234 | 0.64 | 0.82 | 34 | IBD |
| 2 | 230 | 0.63 | 0.82 | 31 | IBD |
| 3 | 227 | 0.47 | 0.73 | 38 | SO4 |
| 4 | 94 | 0.30 | 0.72 | 17 | empty |
| 5 | 67 | 0.26 | 0.72 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 685 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3PEH · Crystal Structure of the N-terminal domain of an HSP90 from Plasmodium Falciparum… · 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 Q8I0V4
- Elsewhere: RCSB PDB 3PEH · PDBe 3PEH · UniProt Q8I0V4
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