Structure-based design of ligands of the m6A-RNA reader YTHDC1
Li, Y., Bedi, R.K., Nai, F., von Roten, V., Dolbois, A., Zalesak, F., Nachawati, R., Huang, D., Caflisch, A.(2022) Eur J Med Chem Rep 5: 100057
Experimental Data Snapshot
Starting Model: experimental
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(2022) Eur J Med Chem Rep 5: 100057
Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
YTH domain-containing protein 1 | 183 | Homo sapiens | Mutation(s): 0  Gene Names: YTHDC1, KIAA1966, YT521 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q96MU7 (Homo sapiens) Explore Q96MU7  Go to UniProtKB:  Q96MU7 | |||||
PHAROS:  Q96MU7 GTEx:  ENSG00000083896  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q96MU7 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 2 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
OYT (Subject of Investigation/LOI) Query on OYT | C [auth A], G [auth B], H [auth B] | 9-cyclopropyl-~{N}-methyl-purin-6-amine C9 H11 N5 GSKXLJNKAAXSOE-UHFFFAOYSA-N | |||
SO4 Query on SO4 | D [auth A] E [auth A] F [auth A] I [auth B] J [auth B] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |
Length ( Å ) | Angle ( ˚ ) |
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a = 40.07 | α = 90 |
b = 103.31 | β = 105.787 |
c = 42.28 | γ = 90 |
Software Name | Purpose |
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XDS | data reduction |
XSCALE | data scaling |
PHASER | phasing |
PHENIX | refinement |
Funding Organization | Location | Grant Number |
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Swiss National Science Foundation | Switzerland | 310030B_189363 |