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TitleComputational pipeline provides mechanistic understanding of Omicron variant of concern neutralizing engineered ACE2 receptor traps.
Journal, issue, pagesStructure, Vol. 31, Issue 3, Page 253-264.e6, Year 2023
Publish dateMar 2, 2023
AuthorsSoumya G Remesh / Gregory E Merz / Axel F Brilot / Un Seng Chio / Alexandrea N Rizo / Thomas H Pospiech / Irene Lui / Mathew T Laurie / Jeff Glasgow / Chau Q Le / Yun Zhang / Devan Diwanji / Evelyn Hernandez / Jocelyne Lopez / Hevatib Mehmood / Komal Ishwar Pawar / Sergei Pourmal / Amber M Smith / Fengbo Zhou / / Joseph DeRisi / Tanja Kortemme / Oren S Rosenberg / Anum Glasgow / Kevin K Leung / James A Wells / Kliment A Verba /
PubMed AbstractThe SARS-CoV-2 Omicron variant, with 15 mutations in Spike receptor-binding domain (Spike-RBD), renders virtually all clinical monoclonal antibodies against WT SARS-CoV-2 ineffective. We recently ...The SARS-CoV-2 Omicron variant, with 15 mutations in Spike receptor-binding domain (Spike-RBD), renders virtually all clinical monoclonal antibodies against WT SARS-CoV-2 ineffective. We recently engineered the SARS-CoV-2 host entry receptor, ACE2, to tightly bind WT-RBD and prevent viral entry into host cells ("receptor traps"). Here we determine cryo-EM structures of our receptor traps in complex with stabilized Spike ectodomain. We develop a multi-model pipeline combining Rosetta protein modeling software and cryo-EM to allow interface energy calculations even at limited resolution and identify interface side chains that allow for high-affinity interactions between our ACE2 receptor traps and Spike-RBD. Our structural analysis provides a mechanistic rationale for the high-affinity (0.53-4.2 nM) binding of our ACE2 receptor traps to Omicron-RBD confirmed with biolayer interferometry measurements. Finally, we show that ACE2 receptor traps potently neutralize Omicron and Delta pseudotyped viruses, providing alternative therapeutic routes to combat this evolving virus.
External linksStructure / PubMed:36805129 / PubMed Central
MethodsEM (single particle)
Resolution3.4 - 3.5 Å
Structure data

27730

8dv1

EMDB-27730, PDB-8dv1:
SARS-CoV-2 Wuhan-hu-1-Spike-RBD bound to linker variant of affinity matured ACE2 mimetic CVD432
Method: EM (single particle) / Resolution: 3.4 Å

27731

8dv2

EMDB-27731, PDB-8dv2:
SARS-CoV-2 Wuhan-hu-1-Spike-RBD bound to computationally engineered ACE2 mimetic CVD293
Method: EM (single particle) / Resolution: 3.5 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

Source
  • severe acute respiratory syndrome coronavirus 2
  • homo sapiens (human)
KeywordsVIRAL PROTEIN/ANTIVIRAL PROTEIN / SARS-CoV-2 / Spike / Receptor-binding domain / ACE2 receptor traps / ANTIVIRAL PROTEIN / VIRAL PROTEIN-ANTIVIRAL PROTEIN complex

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