Download MendeleyHow Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
Roughley, S.D., Hubbard, R.E.(2011) J Med Chem 54: 3989
2YE8
HSP90 inhibitors and drugs from fragment and virtual screening
- PDB DOI: https://doi.org/10.2210/pdb2YE8/pdb
- Classification: CHAPERONE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2011-03-25 Released: 2011-06-15
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.283
- R-Value Work: 0.212
- R-Value Observed: 0.216
Starting Model: experimental
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This is version 1.3 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| HEAT SHOCK PROTEIN HSP 90-ALPHA | 252 | Homo sapiens | Mutation(s): 0 EC: 3.6.4.10 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P07900 (Homo sapiens) Explore P07900 Go to UniProtKB: P07900 | |||||
PHAROS: P07900 GTEx: ENSG00000080824 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P07900 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 2D3 Query on 2D3 | C [auth A] | METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE C9 H9 N3 O3 ATKIWUMRVKGZOO-UHFFFAOYSA-N |  | ||
| MG Query on MG | B [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.283
- R-Value Work: 0.212
- R-Value Observed: 0.216
- Space Group: I 2 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 66.843 | α = 90 |
| b = 90.908 | β = 90 |
| c = 99.395 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| d*TREK | data reduction |
| d*TREK | data scaling |
| AMoRE | phasing |
Entry History
Deposition Data
- Released Date: 2011-06-15 Deposition Author(s): Roughley, S.D., Hubbard, R.E., Baker, L.M.
Revision History (Full details and data files)
- Version 1.0: 2011-06-15
Type: Initial release - Version 1.1: 2011-06-23
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Version format compliance - Version 1.3: 2023-12-20
Changes: Data collection, Database references, Derived calculations, Other, Refinement description
