4HGS

Crystal structure of ck1gs with compound 13

PDB DOI: https://doi.org/10.2210/pdb4HGS/pdb

Classification: transferase/transferase inhibitor
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2012-10-08 Released: 2012-11-21
Deposition Author(s): Huang, X.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.40 Å
R-Value Free: 0.280
R-Value Work: 0.250

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Crystal structure of ck1gs with compound 13

Huang, X., Huang, H., Martin, M.W., DiMauro, E.F., Wilson, C., Dovey, J., Zhao, H., O'Connor, A., Tang, J., Long, A.M.

(null) ACS Med Chem Lett

Macromolecule Content

Total Structure Weight: 38.85 kDa
Atom Count: 2,660
Modelled Residue Count: 302
Deposited Residue Count: 330
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Casein kinase I isoform gamma-3	A	330	Homo sapiens	Mutation(s): 0 Gene Names: CSNK1G3 EC: 2.7.11.1
UniProt & NIH Common Fund Data Resources
Find proteins for Q9Y6M4 (Homo sapiens) Explore Q9Y6M4 Go to UniProtKB: Q9Y6M4
PHAROS: Q9Y6M4 GTEx: ENSG00000151292
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9Y6M4
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
15G Query on 15G Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one C₂₀ H₁₇ F₂ N₃ O₃ GMIKNOQZLHKCFH-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Binding Affinity Annotations
ID	Source	Binding Affinity
15G	BindingDB: 4HGS	IC50: min: 5, max: 254 (nM) from 3 assay(s)
15G	PDBBind: 4HGS	IC50: 5 (nM) from 1 assay(s)

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.40 Å
R-Value Free: 0.280
R-Value Work: 0.250
Space Group: P 3₁ 2 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 57	α = 90
b = 57	β = 90
c = 223.59	γ = 120

Software Package:

Software Name	Purpose
HKL-2000	data collection
AMoRE	phasing
CNS	refinement
HKL-2000	data reduction
HKL-2000	data scaling

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2012-11-21

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2012-11-21
Type: Initial release
Version 1.1: 2024-02-28
Changes: Data collection, Database references, Derived calculations

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.