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3QGY

Crystal structure of ITK inhibitor complex

Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1A, BTyrosine-protein kinase ITK/TSKpolymer28632494.12UniProt (Q08881)
Pfam (PF07714)
In PDB
Homo sapiens (human)Kinase EMT, T-cell-specific kinase, Tyrosine-protein kinase Lyk
2A3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamidenon-polymer432.51Chemie (PQC)
3BN-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamidenon-polymer404.51Chemie (L7O)
4waterwater18.0509Chemie (HOH)
Sequence modifications
A, B: 357 - 620 (UniProt: Q08881)
PDBExternal DatabaseDetails
Met 335-expression tag
Gly 336-expression tag
Ser 337-expression tag
Ser 338-expression tag
His 339-expression tag
His 340-expression tag
His 341-expression tag
His 342-expression tag
His 343-expression tag
His 344-expression tag
Ser 345-expression tag
Ser 346-expression tag
Gly 347-expression tag
Leu 348-expression tag
Val 349-expression tag
Pro 350-expression tag
Arg 351-expression tag
Gly 352-expression tag
Ser 353-expression tag
Leu 354-expression tag
His 355-expression tag
Met 356-expression tag
Lys 394Arg 394conflict
Ser 397Ala 397conflict
Asp 401Glu 401conflict
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains2
Total formula weight64988.2
Non-Polymers*Number of molecules2
Total formula weight837.0
All*Total formula weight65825.2
*Water molecules are not included.

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PDB entries from 2024-07-24

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