2W4O

Crystal structure of Human CAMK4 in complex with 4-Amino(sulfamoyl- phenylamino)-triazole-carbothioic acid (2,6-difluoro-phenyl)-amide)

PDB DOI: https://doi.org/10.2210/pdb2W4O/pdb

Classification: TRANSFERASE
Organism(s): Homo sapiens
Expression System: Escherichia coli BL21
Mutation(s): No

Deposited: 2008-11-28 Released: 2009-01-20
Deposition Author(s): Muniz, J.R.C., Rellos, P., Gileadi, O., Fedorov, O., Filippakopoulos, P., Salah, E., Pike, A., Phillips, C., Niesen, F., Shrestha, L., Burgess-Brown, N., Bullock, A., Berridge, G., von Delft, F., Edwards, A.M., Bountra, C., Arrowsmith, C.H., Weigelt, J., Knapp, S.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.17 Å
R-Value Free: 0.237
R-Value Work: 0.214
R-Value Observed: 0.216

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Literature

Crystal Structure of Human Camk4 in Complex with 4-Amino(Sulfamoyl-Phenylamino)-Triazole- Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide)

Muniz, J.R.C., Rellos, P., Gileadi, O., Fedorov, O., Filippakopoulos, P., Salah, E., Pike, A., Phillips, C., Niesen, F., Shrestha, L., Burgess-Brown, N., Bullock, A., Berridge, G., von Delft, F., Edwards, A.M., Bountra, C., Arrowsmith, C.H., Weigelt, J., Knapp, S.

To be published.

Macromolecule Content

Total Structure Weight: 39.75 kDa
Atom Count: 2,279
Modelled Residue Count: 278
Deposited Residue Count: 349
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE IV	A	349	Homo sapiens	Mutation(s): 0 EC: 2.7.11.17
UniProt & NIH Common Fund Data Resources
Find proteins for Q16566 (Homo sapiens) Explore Q16566 Go to UniProtKB: Q16566
PHAROS: Q16566 GTEx: ENSG00000152495
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q16566
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
DKI Query on DKI 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]	5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE C₁₅ H₁₃ F₂ N₇ O₂ S₂ ARIOBGGRZJITQX-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.17 Å
R-Value Free: 0.237
R-Value Work: 0.214
R-Value Observed: 0.216
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 42.4	α = 90
b = 70.81	β = 90
c = 99.151	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
MOSFLM	data reduction
SCALA	data scaling
PHASER	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2009-01-20

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2009-01-20
Type: Initial release
Version 1.1: 2012-12-05
Changes: Database references, Derived calculations, Non-polymer description, Other, Refinement description, Source and taxonomy, Structure summary, Version format compliance
Version 1.2: 2018-01-24
Changes: Database references
Version 1.3: 2023-07-05
Changes: Database references, Derived calculations, Other
Version 1.4: 2024-02-07
Changes: Data collection, Refinement description