X-ray Structure of SARS-CoV-2 main protease bound to Boceprevir at 1.45 A
Anson, B., Mesecar, A.To be published.
Experimental Data Snapshot
Starting Model: experimental
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Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
3C-like proteinase | 306 | Severe acute respiratory syndrome coronavirus 2 | Mutation(s): 0  Gene Names: rep, 1a-1b EC: 3.4.22.69 | ||
UniProt | |||||
Find proteins for P0DTD1 (Severe acute respiratory syndrome coronavirus 2) Explore P0DTD1  Go to UniProtKB:  P0DTD1 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P0DTD1 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 1 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
U5G Query on U5G | B [auth A] | boceprevir (bound form) C27 H47 N5 O5 FEBWCINGHXXUCV-GFLQDLJJSA-N |
Entity ID: 2 | |||||
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ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
PRD_002382 (U5G) Query on PRD_002382 | B [auth A] | Boceprevir (bound form) | Peptide-like / Enzyme inhibitor |
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 97.549 | α = 90 |
b = 81.086 | β = 116.979 |
c = 54.669 | γ = 90 |
Software Name | Purpose |
---|---|
PHENIX | refinement |
PHENIX | refinement |
HKL-2000 | data reduction |
SCALEPACK | data scaling |
PHENIX | phasing |
Funding Organization | Location | Grant Number |
---|---|---|
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | HHSN272201700060C |