9XYV

Crystal structure of BTK kinase domain bound to ibrutinib

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Tyrosine-protein kinase BTK	polymer	271	31821.5	1	UniProt (P35991)	Mus musculus (house mouse)	Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase,Kinase EMB
2	B (A)	1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one	non-polymer		442.5	1	Chemie (8E8) PubChem (73441661)
3	C, D, E (A)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL) PubChem (753)
4	F, G (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS) PubChem (679)
5	H (A)	water	water		18.0	309	Chemie (HOH)

Sequence modifications

A: 396 - 659 (UniProt: P35991)

PDB	External Database	Details
Met 395	-	initiating methionine
Arg 430	Lys 430	engineered mutation
Met 542	Leu 542	engineered mutation
Thr 543	Ser 543	engineered mutation
Thr 555	Val 555	engineered mutation
Lys 562	Arg 562	engineered mutation
Ala 564	Ser 564	engineered mutation
Ser 565	Pro 565	engineered mutation
Pro 617	Tyr 617	engineered mutation
His 660	-	expression tag
His 661	-	expression tag
His 662	-	expression tag
His 663	-	expression tag
His 664	-	expression tag
His 665	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	31821.5
Non-Polymers*	Number of molecules	6
	Total formula weight	875.1
All*	Total formula weight	32696.6

*Water molecules are not included.