ISDA: 9VFO

Deposition Date 2025-06-11

Release Date 2026-04-22

Last Version Date 2026-04-22

Entry Detail

PDB ID:

9VFO

Keywords:

TRANSFERASE

Title:

Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor 2-amino-N-(5-((5-chloro-4-(((3R,3aR,6R,6aR)-6-methoxyhexahydrofuro[3,2-b]furan-3-yl)oxy)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)phenyl)acetamide

Biological Source:

Source Organism(s):

Homo sapiens (Taxon ID: 9606)

Expression System(s):

Escherichia coli

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

2.50 Å

R-Value Free:

0.23

R-Value Work:

0.18

R-Value Observed:

0.18

Space Group:

I 2 2 2

Download Validation Report

Macromolecular Entities

Structures with similar UniProt ID

Protein Blast

Polymer Type:polypeptide(L)
Molecule:MAP/microtubule affinity-regu
Gene (Uniprot):MARK3
Chain IDs:A
Chain Length:326
Number of Molecules:1
Biological Source:Homo sapiens

UniProt ID:P27448 Pfam ID:PF00069, PF00627

Ligand Molecules

A1ER0

Primary Citation

Structure-Based Design of Potent and Highly Selective NUAK1 Inhibitors by Exploiting a Unique Glutamate Switch for the Prevention of Tumor Growth, Migration, and Invasion.

Li, S, Wang, Y, Liu, X, Zhang, H, Lei, C, Wang, Z, Zhang, Y, Du, X, Xu, L, Li, Z, Shi, Y, Ning, X, Cao, J, Zhang, Z.M, Ma, D, Ding, K.Show

J. Med. Chem. 69 7817 7838 (2026)

PMID: 41855469 DOI: 10.1021/acs.jmedchem.5c03079

Primary Citation of related structures

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