The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
Owens, T.D.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 |
Tyrosine-protein kinase BTK | 271 | Homo sapiens | Mutation(s): 0  Gene Names: BTK, AGMX1, ATK, BPK EC: 2.7.10.2 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q06187 (Homo sapiens) Explore Q06187  Go to UniProtKB:  Q06187 | |||||
PHAROS:  Q06187 GTEx:  ENSG00000010671  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q06187 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 6 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
R1L (Subject of Investigation/LOI) Query on R1L | B [auth A] | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile C36 H40 F N9 O3 LCFFREMLXLZNHE-GBOLQPHISA-N | |||
PEG Query on PEG | D [auth A] | DI(HYDROXYETHYL)ETHER C4 H10 O3 MTHSVFCYNBDYFN-UHFFFAOYSA-N | |||
SO4 Query on SO4 | F [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L | |||
DMS Query on DMS | C [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N | |||
EDO Query on EDO | E [auth A], H [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N | |||
ACT Query on ACT | G [auth A] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 72.139 | α = 90 |
b = 104.627 | β = 90 |
c = 37.953 | γ = 90 |
Software Name | Purpose |
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XSCALE | data scaling |
REFMAC | refinement |
PDB_EXTRACT | data extraction |
XDS | data reduction |
REFMAC | phasing |