SARS-CoV-2 3CL protease with a bound inhibitor
Mac Sweeney, A.To be published.
Experimental Data Snapshot
Starting Model: experimental
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wwPDB Validation   3D Report Full Report
Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
3C-like proteinase nsp5 | A [auth B], B [auth A] | 306 | Severe acute respiratory syndrome coronavirus 2 | Mutation(s): 0  EC: 3.4.22.69 | ![]() |
UniProt | |||||
Find proteins for P0DTC1 (Severe acute respiratory syndrome coronavirus 2) Explore P0DTC1  Go to UniProtKB:  P0DTC1 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P0DTC1 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 6 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
A1JGF (Subject of Investigation/LOI) Query on A1JGF | C [auth B], H [auth A] | [1-[[5-chloranyl-1-(phenylmethyl)benzimidazol-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine C18 H17 Cl N6 AJMPAXTYEVALRO-UHFFFAOYSA-N | |||
SO4 Query on SO4 | N [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L | |||
DMS Query on DMS | D [auth B], G [auth B], J [auth A], K [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N | |||
EDO Query on EDO | E [auth B], F [auth B], I [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N | |||
CL Query on CL | L [auth A] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M | |||
NA Query on NA | M [auth A] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 67.86 | α = 90 |
b = 101.85 | β = 90 |
c = 104.25 | γ = 90 |
Software Name | Purpose |
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REFMAC | refinement |
autoPROC | data reduction |
autoPROC | data scaling |
PHASER | phasing |
Funding Organization | Location | Grant Number |
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Not funded | -- |