5NQC

CK2alpha in complex with NMR154

PDB DOI: https://doi.org/10.2210/pdb5NQC/pdb

Classification: TRANSFERASE
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2017-04-19 Released: 2017-06-07
Deposition Author(s): Seetoh, W.-G., Stubbs, C.J.
Funding Organization(s): Wellcome Trust

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.247
R-Value Work: 0.196
R-Value Observed: 0.201

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

Disrupting the CK2alpha-CK2beta protein-protein interaction within the protein kinase CK2 heterotetramer using a fragment-based approach

Seetoh, W.-G., Stubbs, C.J., Dickson, C., Matak-Vinkovic, D., Abell, C.

To be published.

Macromolecule Content

Total Structure Weight: 40.43 kDa
Atom Count: 3,069
Modelled Residue Count: 331
Deposited Residue Count: 334
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Casein kinase II subunit alpha	A	334	Homo sapiens	Mutation(s): 0 Gene Names: CSNK2A1, CK2A1 EC: 2.7.11.1
UniProt & NIH Common Fund Data Resources
Find proteins for P68400 (Homo sapiens) Explore P68400 Go to UniProtKB: P68400
PHAROS: P68400 GTEx: ENSG00000101266
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P68400
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
1KP Query on 1KP Download Ideal Coordinates CCD File SDF format, chain B [auth A] SDF format, chain C [auth A] MOL2 format, chain B [auth A] MOL2 format, chain C [auth A]	B [auth A], C [auth A]	(3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one C₈ H₄ Cl₂ N₂ O₂ CVOUSAVHMDXCKG-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Focus chain C [auth A] Interactions & Density Focus chain B [auth A] Focus chain C [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A]	D [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain D [auth A] Interactions & Density Focus chain D [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.247
R-Value Work: 0.196
R-Value Observed: 0.201
Space Group: P 4₃ 2₁ 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 71.477	α = 90
b = 71.477	β = 90
c = 126.266	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
PROTEUM PLUS	data reduction
PROTEUM PLUS	data scaling
PHENIX	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2017-06-07

Deposition Author(s):

Seetoh, W.-G.

Stubbs, C.J.

Funding Organization	Location	Grant Number
Wellcome Trust	United Kingdom	090340/Z/09/Z

Revision History (Full details and data files)

Version 1.0: 2017-06-07
Type: Initial release
Version 1.1: 2017-08-30
Changes: Author supporting evidence
Version 1.2: 2019-10-16
Changes: Data collection
Version 1.3: 2024-01-17
Changes: Data collection, Database references, Refinement description

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Help and Resources

5NQC

CK2alpha in complex with NMR154

Disrupting the CK2alpha-CK2beta protein-protein interaction within the protein kinase CK2 heterotetramer using a fragment-based approach

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)