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Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor

X-ray diffraction
1.59Å resolution
PDB entry 5j87 coloured by chain, front view.
PDB entry 5j87 coloured by chain, side view.
PDB entry 5j87 coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
homo tetramer (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Tyrosine-protein kinase BTK
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Multimeric state: homo tetramer
Accessible surface area: 46775.29 Å2
Buried surface area: 3480.87 Å2
Dissociation area: 1,740.44 Å2
Dissociation energy (ΔGdiss): -20.37 kcal/mol
Dissociation entropy (TΔSdiss): 40.14 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-170302

Macromolecules

Tyrosine-protein kinase BTK
Chains: A, B, C, D
Length: 274 amino acids
Theoretical weight: 31.87 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q06187 (Residues: 385-658; Coverage: 42%)
Gene names: AGMX1, ATK, BPK, BTK
Pfam: Protein tyrosine and serine/threonine kinase
InterPro:
CATH:
Tyrosine-protein kinase BTK in PDB entry 5j87, assembly 1, front view.
Tyrosine-protein kinase BTK in PDB entry 5j87, assembly 1, side view.
Tyrosine-protein kinase BTK in PDB entry 5j87, assembly 1, top view.
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