6XE4

BTK Fluorocyclopropyl amide inhibitor, Compound 25

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Tyrosine-protein kinase BTK	polymer	287	33830.7	1	UniProt (Q06187) Pfam (PF07714) In PDB	Homo sapiens (Human)	Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase
2	A	(1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide	non-polymer		535.5	1	Chemie (V1G)
3	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4		water	water		18.0	269	Chemie (HOH)

Sequence modifications

A: 393 - 657 (UniProt: Q06187)

PDB	External Database	Details
Met 392	-	expression tag
Asn 658	-	expression tag
Leu 659	-	expression tag
Tyr 660	-	expression tag
Phe 661	-	expression tag
Gln 662	-	expression tag
Gly 663	-	expression tag
Glu 664	-	expression tag
Glu 665	-	expression tag
Tyr 666	-	expression tag
Met 667	-	expression tag
Pro 668	-	expression tag
Thr 669	-	expression tag
Glu 670	-	expression tag
His 671	-	expression tag
His 672	-	expression tag
His 673	-	expression tag
His 674	-	expression tag
His 675	-	expression tag
His 676	-	expression tag
His 677	-	expression tag
His 678	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33830.7
Non-Polymers*	Number of molecules	3
	Total formula weight	727.7
All*	Total formula weight	34558.4

*Water molecules are not included.