ISDA: 5UZJ

Deposition Date 2017-02-26

Release Date 2018-03-07

Last Version Date 2023-10-04

Entry Detail

PDB ID:

5UZJ

Keywords:

Transferase/Transferase Inhibitor

Title:

Crystal Structure of ROCK1 bound to an aminopyridine inhibitor

Biological Source:

Source Organism(s):

Homo sapiens (Taxon ID: 9606)

Expression System(s):

Spodoptera frugiperda

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

3.30 Å

R-Value Free:

0.24

R-Value Work:

0.20

R-Value Observed:

0.20

Space Group:

P 31 2 1

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Macromolecular Entities

Structures with similar UniProt ID

Protein Blast

Polymer Type:polypeptide(L)
Molecule:Rho-associated protein kinase
Gene (Uniprot):ROCK1
Chain IDs:A, B
Chain Length:415
Number of Molecules:2
Biological Source:Homo sapiens

UniProt ID:Q13464 Pfam ID:PF00069

Ligand Molecules

8UV

Primary Citation

ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.

Bandarage, U.K, Cao, J, Come, J.H, Court, J.J, Gao, H, Jacobs, M.D, Marhefka, C, Nanthakumar, S, Green, J.Show

Bioorg. Med. Chem. Lett. 28 2622 2626 (2018)

PMID: 30082069 DOI: 10.1016/j.bmcl.2018.06.040

Abstact

Rho kinase (ROCK) inhibitors are potential therapeutic agents for the treatment of a variety of disorders including hypertension, glaucoma and erectile dysfunction. Here we disclose a series of potent and selective ROCK inhibitors based on a substituted 7-azaindole scaffold. Substitution of the 3-position of 7-azaindole led to compounds such as 37, which possess excellent ROCK inhibitory potency and high selectivity against the closely related kinase PKA.

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Primary Citation of related structures

Abstact

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