ISDA: 5HVU

Deposition Date 2016-01-28

Release Date 2017-02-08

Last Version Date 2023-09-27

Entry Detail

PDB ID:

5HVU

Keywords:

Transferase/transferase inhibitor

Title:

Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine inhibitor

Biological Source:

Source Organism(s):

Homo sapiens (Taxon ID: 9606)

Expression System(s):

Spodoptera frugiperda

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

2.80 Å

R-Value Free:

0.24

R-Value Work:

0.23

R-Value Observed:

0.23

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

65R

Primary Citation

ROCK inhibitors 2. Improving potency, selectivity and solubility through the application of rationally designed solubilizing groups.

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

Bioorg. Med. Chem. Lett. ? ? ? (2018)

PMID: 29945794 DOI: 10.1016/j.bmcl.2018.06.043

Abstact

Solubilizing groups have been frequently appended to kinase inhibitor drug molecules when solubility is insufficient for pharmaceutical development. Such groups are usually located at substitution sites that have minimal impact on target activity. In this report we describe the incorporation of solubilizing groups in a class of Rho kinase (ROCK) inhibitors that not only confer improved solubility, but also enhance target potency and selectivity against a closely related kinase, PKA.

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Primary Citation of related structures

Abstact

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