Download MendeleyCrystallographic fragment screening of CDK2-cyclin A: FragLites map sites of protein-protein interaction
Hope, I., Martin, M.P., Waring, M.J., Noble, M.E.M., Endicott, J.A., Tatum, N.J.To be published.
9ESL | pdb_00009esl
CDK2-cyclin A in complex with FragLite 29
- PDB DOI: https://doi.org/10.2210/pdb9ESL/pdb
- Classification: CELL CYCLE
- Organism(s): Homo sapiens, Bos taurus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2024-03-26 Released: 2025-04-09
- Funding Organization(s): Medical Research Council (MRC, United Kingdom), Cancer Research UK
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.39 Å
- R-Value Free: 0.220 (Depositor), 0.206 (DCC)
- R-Value Work: 0.217 (Depositor), 0.204 (DCC)
Starting Model: experimental
View more details
wwPDB Validation 3D Report Full Report
This is version 1.0 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 |
| Cyclin-dependent kinase 2 | 302 | Homo sapiens | Mutation(s): 0 Gene Names: CDK2, CDKN2 EC: 2.7.11.22 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P24941 (Homo sapiens) Explore P24941 Go to UniProtKB: P24941 | |||||
PHAROS: P24941 GTEx: ENSG00000123374 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P24941 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Cyclin-A2 | 268 | Bos taurus | Mutation(s): 0 Gene Names: CCNA2 |  | |
UniProt | |||||
Find proteins for P30274 (Bos taurus) Explore P30274 Go to UniProtKB: P30274 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P30274 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| V3U (Subject of Investigation/LOI) Query on V3U | E [auth A] F [auth A] G [auth A] H [auth B] I [auth C] | 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one C8 H10 Br N O2 DIGIWFMOFFHOCA-UHFFFAOYSA-N |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| TPO Query on TPO | A, C | L-PEPTIDE LINKING | C4 H10 N O6 P |  | THR |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.39 Å
- R-Value Free: 0.220 (Depositor), 0.206 (DCC)
- R-Value Work: 0.217 (Depositor), 0.204 (DCC)
Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 74.132 | α = 90 |
| b = 134.211 | β = 90 |
| c = 147.853 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| xia2 | data reduction |
| Aimless | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-04-09 Deposition Author(s): Hope, I., Martin, M.P., Waring, M.J., Noble, M.E.M., Endicott, J.A., Tatum, N.J.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Medical Research Council (MRC, United Kingdom) | United Kingdom | MR/N009738/1 |
| Medical Research Council (MRC, United Kingdom) | United Kingdom | MR/V029142/1 |
| Cancer Research UK | United Kingdom | C2115/A21421 |
Revision History (Full details and data files)
- Version 1.0: 2025-04-09
Type: Initial release
