3QGW

Crystal Structure of ITK kinase bound to an inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Tyrosine-protein kinase ITK/TSK	polymer	286	32494.1	2	UniProt (Q08881) Pfam (PF07714) In PDB	Homo sapiens (human)	Kinase EMT, T-cell-specific kinase, Tyrosine-protein kinase Lyk
2	A	3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide	non-polymer		432.5	1	Chemie (PQC)
3	B	N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide	non-polymer		291.3	1	Chemie (L7A)
4		water	water		18.0	1108	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
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 394	Arg 394	conflict
Ser 397	Ala 397	conflict
Asp 401	Glu 401	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	64988.2
Non-Polymers*	Number of molecules	2
	Total formula weight	723.8
All*	Total formula weight	65712.0

*Water molecules are not included.