4QD6

ITK kinase domain in complex with inhibitor compound

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Tyrosine-protein kinase ITK/TSK	polymer	266	30214.5	2	UniProt (Q08881) Pfam (PF07714)	Homo sapiens (human)	Interleukin-2-inducible T-cell kinase, IL-2-inducible T-cell kinase, Kinase EMT, T-cell-specific kinase, Tyrosine-protein kinase Lyk
2	C, D (A, B)	trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol	non-polymer		489.6	2	Chemie (30T)
3	E, F (A, B)	water	water		18.0	19	Chemie (HOH)

Sequence modifications

A, B: 357 - 620 (UniProt: Q08881)

PDB	External Database	Details
Gly 355	-	expression tag
Ser 356	-	expression tag
Glu 512	Tyr 512	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	60429.0
Non-Polymers*	Number of molecules	2
	Total formula weight	979.2
All*	Total formula weight	61408.2

*Water molecules are not included.