Download MendeleyOptimising crystallographic systems for structure-guided drug discovery
Brear, P., Fischer, G., May, M., Pantelejevs, T., Mathieu, R., Rossmann, M., Wagstaff, J., Blaszczyk, B., Hyvonen, M.To be published.
6YYF
Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
- PDB DOI: https://doi.org/10.2210/pdb6YYF/pdb
- Classification: TRANSFERASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2020-05-05 Released: 2021-05-12
- Funding Organization(s): Medical Research Council (MRC, United Kingdom)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.93 Å
- R-Value Free: 0.248
- R-Value Work: 0.190
- R-Value Observed: 0.192
This is version 1.1 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Tyrosine-protein kinase BTK | 169 | Homo sapiens | Mutation(s): 1 Gene Names: BTK, AGMX1, ATK, BPK EC: 2.7.10.2 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q06187 (Homo sapiens) Explore Q06187 Go to UniProtKB: Q06187 | |||||
PHAROS: Q06187 GTEx: ENSG00000010671 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q06187 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 3IS (Subject of Investigation/LOI) Query on 3IS | C [auth A], F [auth B] | 5-chloranyl-1,3-dihydroindol-2-one C8 H6 Cl N O WWJLCYHYLZZXBE-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | D [auth A], G [auth B] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
| MG Query on MG | E [auth A], H [auth B] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.93 Å
- R-Value Free: 0.248
- R-Value Work: 0.190
- R-Value Observed: 0.192
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 46.9 | α = 90 |
| b = 60.29 | β = 98.93 |
| c = 57.4 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| XDS | data reduction |
| Aimless | data scaling |
| PHASER | phasing |
| PDB_EXTRACT | data extraction |
Entry History & Funding Information
Deposition Data
- Released Date: 2021-05-12 Deposition Author(s): Brear, P., Wagstaff, J., Hyvonen, M.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Medical Research Council (MRC, United Kingdom) | United Kingdom | -- |
Revision History (Full details and data files)
- Version 1.0: 2021-05-12
Type: Initial release - Version 1.1: 2024-01-24
Changes: Data collection, Database references, Refinement description
