MolNFT v1 · #74102 · protein
Crystal structure of the N-terminal domain of an HSP90 from trypanosoma brucei, TB10.26.1080 in the presence of a thienopyrimidine derivative
3OMU · Heat shock protein 83: “Crystal structure of the N-terminal domain of an HSP90 from trypanosoma brucei, TB10.26.1080 in the presence…”. X-ray diffraction, 1 ligand (IBD), 4 pockets (best druggability 0.84). MolNFT v1 #74102 on…
- PDB
- 3OMU
- Type
- protein
- Length
- 407 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein 83
- UniProt
- Q389P1
- Ligands
- IBD
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein 83 | protein | 208 | 44% helix, 24% strand | Q389P1 |
| B | Heat shock protein 83 | protein | 199 | 44% helix, 25% strand | Q389P1 |
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
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 | 1120 | 0.84 | 0.85 | 98 | IBD |
| 2 | 115 | 0.58 | 0.85 | 27 | empty |
| 3 | 82 | 0.53 | 0.85 | 21 | empty |
| 4 | 68 | 0.29 | 0.73 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1018 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3OMU · Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei… · 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 Q389P1
- Elsewhere: RCSB PDB 3OMU · PDBe 3OMU · UniProt Q389P1
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