Download MendeleyDiscovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Sun, Q., Burke, J.P., Phan, J., Burns, M.C., Olejniczak, E.T., Waterson, A.G., Lee, T., Rossanese, O.W., Fesik, S.W.(2012) Angew Chem Int Ed Engl 51: 6140-6143
4EPV
Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation
- PDB DOI: https://doi.org/10.2210/pdb4EPV/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2012-04-17 Released: 2012-05-23
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.35 Å
- R-Value Free: 0.194
- R-Value Work: 0.164
- R-Value Observed: 0.165
Starting Model: experimental
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This is version 1.2 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 |
| GTPase KRas | 170 | Homo sapiens | Mutation(s): 1 Gene Names: KRAS, KRAS2, RASK2 EC: 3.6.5.2 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P01116 (Homo sapiens) Explore P01116 Go to UniProtKB: P01116 | |||||
PHAROS: P01116 GTEx: ENSG00000133703 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P01116 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| GDP Query on GDP | B [auth A] | GUANOSINE-5'-DIPHOSPHATE C10 H15 N5 O11 P2 QGWNDRXFNXRZMB-UUOKFMHZSA-N |  | ||
| 0QX Query on 0QX | D [auth A] | 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine C15 H12 N4 IYXGZEZOEUQOLV-UHFFFAOYSA-N |  | ||
| MG Query on MG | C [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.35 Å
- R-Value Free: 0.194
- R-Value Work: 0.164
- R-Value Observed: 0.165
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 39.14 | α = 90 |
| b = 41.066 | β = 90 |
| c = 91.955 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PROTEUM PLUS | data collection |
| MOLREP | phasing |
| REFMAC | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2012-05-23 Deposition Author(s): Sun, Q., Burke, J.P., Phan, J., Burns, M.C., Olejniczak, E.T., Waterson, A.G., Lee, T., Rossanese, O.W., Fesik, S.W.
Revision History (Full details and data files)
- Version 1.0: 2012-05-23
Type: Initial release - Version 1.1: 2012-07-25
Changes: Database references - Version 1.2: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description
