6E4F

Crystal structure of ARQ 531 in complex with the kinase domain of BTK

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	290	33753.6	1	UniProt (Q06187) Pfam (PF07714) In PDB	Homo sapiens (Human)	Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase
2	A	1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol	non-polymer		478.9	1	Chemie (HRA)
3	A	IMIDAZOLE	non-polymer		69.1	2	Chemie (IMD)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5		water	water		18.0	414	Chemie (HOH)

Sequence modifications

A: 387 - 659 (UniProt: Q06187)

PDB	External Database	Details
Met 370	-	initiating methionine
His 371	-	expression tag
His 372	-	expression tag
His 373	-	expression tag
His 374	-	expression tag
His 375	-	expression tag
His 376	-	expression tag
Gly 377	-	expression tag
Gly 378	-	expression tag
Gly 379	-	expression tag
Glu 380	-	expression tag
Asn 381	-	expression tag
Leu 382	-	expression tag
Tyr 383	-	expression tag
Phe 384	-	expression tag
Gln 385	-	expression tag
Gly 386	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33753.6
Non-Polymers*	Number of molecules	5
	Total formula weight	741.2
All*	Total formula weight	34494.8

*Water molecules are not included.