7AEM

Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series

PDB DOI: https://doi.org/10.2210/pdb7AEM/pdb

Classification: CELL CYCLE
Organism(s): Homo sapiens
Expression System: Spodoptera frugiperda
Mutation(s): No

Deposited: 2020-09-17 Released: 2021-04-07
Deposition Author(s): Hargreaves, D.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.65 Å
R-Value Free: 0.221
R-Value Work: 0.198
R-Value Observed: 0.199

Starting Model: other
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation

Floch, N., Finlay, M.R.V., Bianco, A., Bickerton, S., Colclough, N., Cross, D.A., Cuomo, E.M., Guerot, C.M., Hargreaves, D., Martin, M.J., McKerrecher, D., O'Neill, D.J., Orme, J.P., Rahi, A., Smith, P.D., Ward, R.A.

(2019) Cancer Res 79: 4451

DOI: https://doi.org/10.1158/1538-7445.AM2019-4451

Macromolecule Content

Total Structure Weight: 39.91 kDa
Atom Count: 2,536
Modelled Residue Count: 312
Deposited Residue Count: 346
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Epidermal growth factor receptor	A	346	Homo sapiens	Mutation(s): 0 Gene Names: EGFR, ERBB, ERBB1, HER1 EC: 2.7.10.1
UniProt & NIH Common Fund Data Resources
Find proteins for P00533 (Homo sapiens) Explore P00533 Go to UniProtKB: P00533
PHAROS: P00533 GTEx: ENSG00000146648
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00533
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
6GY (Subject of Investigation/LOI) Query on 6GY 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-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine C₂₉ H₃₉ Cl N₇ O₂ P AILRADAXUVEEIR-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Binding Affinity Annotations
ID	Source	Binding Affinity
6GY	BindingDB: 7AEM	IC50: min: 0.7, max: 1700 (nM) from 37 assay(s)

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.65 Å
R-Value Free: 0.221
R-Value Work: 0.198
R-Value Observed: 0.199
Space Group: I 2 3

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 146.43	α = 90
b = 146.43	β = 90
c = 146.43	γ = 90

Software Package:

Software Name	Purpose
BUSTER	refinement
Aimless	data scaling
PDB_EXTRACT	data extraction
xia2	data reduction
PHASER	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2021-04-07

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2021-04-07
Type: Initial release
Version 1.1: 2024-05-01
Changes: Data collection, Database references, Refinement description

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.