9BTP | pdb_00009btp

Structure of human SHOC2 in complex with a small molecule inhibitor (R)-5

PDB DOI: https://doi.org/10.2210/pdb9BTP/pdb

Classification: STRUCTURAL PROTEIN
Organism(s): Homo sapiens
Expression System: Spodoptera frugiperda
Mutation(s): No

Deposited: 2024-05-15 Released: 2025-04-02
Deposition Author(s): Dhembi, A., Hauseman, Z.J., King, D.
Funding Organization(s): Not funded

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.37 ?
R-Value Free:
0.263 (Depositor), 0.259 (DCC)
R-Value Work:
0.190 (Depositor), 0.190 (DCC)
R-Value Observed:
0.194 (Depositor)

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

This is version 1.0 of the entry. See complete history.

Literature

Disruption of SHOC2-RAS interaction for therapeutic targeting of RAS-mutant cancers

Hauseman, Z.J., Stauffer, F., Beyer, K.S., Molle, S., Cavicchioli, E., Marchand, J.R., Fodor, M., Viscomi, J., Handl, C., Dhembi, A., Katz, S., Faggion, B., Kerr, G., Schildknecht, D., Maddalo, D., Pissot Solderman, C., Brady, J., Shrestha, O., Nguyen, Z., Leder, L., Cremosnik, G., Lopez Romero, S., Hassiepen, U., Stams, T., Linder, M., Galli, G.G., Guthy, D.A., King, D.A., Maira, S.M., Thoma, C.R., Ehmke, V., Tordella, L.

To be published.

Macromolecule Content

Total Structure Weight: 57.28 kDa
Atom Count: 4,117
Modelled Residue Count: 499
Deposited Residue Count: 505
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Leucine-rich repeat protein SHOC-2	A	505	Homo sapiens	Mutation(s): 0 Gene Names: SHOC2, KIAA0862
UniProt & NIH Common Fund Data Resources
Find proteins for Q9UQ13 (Homo sapiens) Explore Q9UQ13 Go to UniProtKB: Q9UQ13
PHAROS: Q9UQ13 GTEx: ENSG00000108061
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9UQ13
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
A1ATZ (Subject of Investigation/LOI) Query on A1ATZ 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]	(2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid C₂₈ H₂₁ Cl N₂ O₅ KWPWSDGGBZEWFY-SANMLTNESA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
K Query on K Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A] mmCIF format, chain C [auth A]	C [auth A]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.37 ?
R-Value Free: 0.263 (Depositor), 0.259 (DCC)
R-Value Work: 0.190 (Depositor), 0.190 (DCC)
R-Value Observed: 0.194 (Depositor)

Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( ? )	Angle ( ? )
a = 37.768	α = 90
b = 69.717	β = 90
c = 198.266	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
autoPROC	data processing
XSCALE	data scaling
PHASER	phasing

Structure Validation

View Full Validation Report

Entry History & Funding Information

Deposition Data

Released Date: 2025-04-02

Deposition Author(s):

Funding Organization	Location	Grant Number
Not funded	United States	--

Revision History (Full details and data files)

Version 1.0: 2025-04-02
Type: Initial release

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.