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7N5Y

Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor

Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1ATyrosine-protein kinase BTKpolymer28332690.51UniProt (Q06187)
Pfam (PF07714)
In PDB
Homo sapiens (Human)Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase
2AIMIDAZOLEnon-polymer69.11Chemie (IMD)
3A5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-onenon-polymer353.41Chemie (0CI)
4ADIMETHYL SULFOXIDEnon-polymer78.11Chemie (DMS)
5waterwater18.0218Chemie (HOH)
Sequence modifications
A: 382 - 659 (UniProt: Q06187)
PDBExternal DatabaseDetails
Gly 377-expression tag
Pro 378-expression tag
Leu 379-expression tag
Pro 380-expression tag
Gly 381-expression tag
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains1
Total formula weight32690.5
Non-Polymers*Number of molecules3
Total formula weight500.6
All*Total formula weight33191.1
*Water molecules are not included.

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PDB entries from 2024-06-12

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