9BHO

Crystal structure of KRAS G12S in a transition state mimetic complex with CYPA and RMC-7977

PDB DOI: https://doi.org/10.2210/pdb9BHO/pdb

Classification: SIGNALING PROTEIN
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2024-04-21 Released: 2024-11-06
Deposition Author(s): Pourfarjam, Y., Goldgur, Y., Cuevas-Navarro, A., Lito, P.
Funding Organization(s): National Institutes of Health/National Cancer Institute (NIH/NCI)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.89 Å
R-Value Free: 0.218
R-Value Work: 0.184
R-Value Observed: 0.186

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal structure of KRAS G12S in a transition state mimetic complex with CYPA and RMC-7977

Pourfarjam, Y., Goldgur, Y., Cuevas-Navarro, A., Lito, P.

To be published.

Macromolecule Content

Total Structure Weight: 77.74 kDa
Atom Count: 5,900
Modelled Residue Count: 666
Deposited Residue Count: 672
Unique protein chains: 2

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Peptidyl-prolyl cis-trans isomerase A	A [auth B], B [auth D]	166	Homo sapiens	Mutation(s): 0 Gene Names: PPIA, CYPA EC: 5.2.1.8
UniProt & NIH Common Fund Data Resources
Find proteins for P62937 (Homo sapiens) Explore P62937 Go to UniProtKB: P62937
PHAROS: P62937 GTEx: ENSG00000196262
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P62937
Sequence Annotations Expand
Reference Sequence

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
Isoform 2B of GTPase KRas	C [auth A], D [auth C]	170	Homo sapiens	Mutation(s): 1 Gene Names: KRAS, KRAS2, RASK2 EC: 3.6.5.2
UniProt & NIH Common Fund Data Resources
Find proteins for P01116 (Homo sapiens) Explore P01116 Go to UniProtKB: P01116
PHAROS: P01116 GTEx: ENSG00000133703
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P01116
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
ZNI (Subject of Investigation/LOI) Query on ZNI Download Ideal Coordinates CCD File SDF format, chain E [auth B] SDF format, chain F [auth D] MOL2 format, chain E [auth B] MOL2 format, chain F [auth D] mmCIF format, chain E [auth B] mmCIF format, chain F [auth D]	E [auth B], F [auth D]	(1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide C₄₇ H₆₀ N₈ O₆ S NBLZKEHVVJSAAY-VLXWOFRQSA-N		Interactions Focus chain E [auth B] Focus chain F [auth D] Interactions & Density Focus chain E [auth B] Focus chain F [auth D]
GDP Query on GDP Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain L [auth C] MOL2 format, chain I [auth A] MOL2 format, chain L [auth C] mmCIF format, chain I [auth A] mmCIF format, chain L [auth C]	I [auth A], L [auth C]	GUANOSINE-5'-DIPHOSPHATE C₁₀ H₁₅ N₅ O₁₁ P₂ QGWNDRXFNXRZMB-UUOKFMHZSA-N		Interactions Focus chain I [auth A] Focus chain L [auth C] Interactions & Density Focus chain I [auth A] Focus chain L [auth C]
AF3 Query on AF3 Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain J [auth C] MOL2 format, chain G [auth A] MOL2 format, chain J [auth C] mmCIF format, chain G [auth A] mmCIF format, chain J [auth C]	G [auth A], J [auth C]	ALUMINUM FLUORIDE Al F₃ KLZUFWVZNOTSEM-UHFFFAOYSA-K		Interactions Focus chain G [auth A] Focus chain J [auth C] Interactions & Density Focus chain G [auth A] Focus chain J [auth C]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain K [auth C] MOL2 format, chain H [auth A] MOL2 format, chain K [auth C] mmCIF format, chain H [auth A] mmCIF format, chain K [auth C]	H [auth A], K [auth C]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Focus chain K [auth C] Interactions & Density Focus chain H [auth A] Focus chain K [auth C]