Download MendeleyIdentification and optimisation of a series of N-(4-anilino-2-pyridyl)acetamide activin receptor-like kinase 1 (ALK1) inhibitors
Goldberg, F.W., Daunt, P., Pearson, S.E., Greenwood, R., Debreczeni, J., Grist, M.(2016) Med Chem Commun 7: 1204-1208
5FRI
ALK5 in complex witha an N-(4-anilino-2-pyridyl)acetamide inhibitor.
- PDB DOI: https://doi.org/10.2210/pdb5FRI/pdb
- Classification: TRANSFERASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2015-12-17 Released: 2016-07-27
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.193
- R-Value Work: 0.162
- R-Value Observed: 0.164
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 |
| TGF-BETA RECEPTOR TYPE-1 | 301 | Homo sapiens | Mutation(s): 0 EC: 2.7.11.30 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P36897 (Homo sapiens) Explore P36897 Go to UniProtKB: P36897 | |||||
PHAROS: P36897 GTEx: ENSG00000106799 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P36897 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| ZUQ Query on ZUQ | D [auth A] | N-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-2-pyridyl]cyclopropanecarboxamide C15 H13 Cl N4 O3 WJASKODGMHBDFO-UHFFFAOYSA-N |  | ||
| EDO Query on EDO | B [auth A], C [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.193
- R-Value Work: 0.162
- R-Value Observed: 0.164
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 41.96 | α = 90 |
| b = 76.7 | β = 90 |
| c = 89.07 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| MOSFLM | data reduction |
Entry History
Deposition Data
- Released Date: 2016-07-27 Deposition Author(s): Goldberg, F.W., Daunt, P., Pearson, S.E., Greenwood, R., Debreczeni, J., Grist, M.
Revision History (Full details and data files)
- Version 1.0: 2016-07-27
Type: Initial release - Version 1.1: 2018-05-16
Changes: Data collection, Database references - Version 1.2: 2019-05-08
Changes: Data collection, Experimental preparation
