6I99

Bone Marrow Tyrosine Kinase in Chromosome X in complex with a newly designed covalent inhibitor JS24

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Cytoplasmic tyrosine-protein kinase BMX	polymer	278	32564.4	2	UniProt (P51813) Pfam (PF07714) In PDB	Homo sapiens (Human)	Bone marrow tyrosine kinase gene in chromosome X protein,Epithelial and endothelial tyrosine kinase,ETK,NTK38
2	A, B	~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide	non-polymer		542.6	2	Chemie (H88)
3		water	water		18.0	126	Chemie (HOH)

Sequence modifications

A, B: 411 - 675 (UniProt: P51813)

PDB	External Database	Details
His 398	-	expression tag
His 399	-	expression tag
His 400	-	expression tag
His 401	-	expression tag
His 402	-	expression tag
His 403	-	expression tag
Glu 404	-	expression tag
Asn 405	-	expression tag
Leu 406	-	expression tag
Tyr 407	-	expression tag
Phe 408	-	expression tag
Gln 409	-	expression tag
Gly 410	-	expression tag
Lys 432	Gln 432	engineered mutation
Met 611	Gln 611	engineered mutation
Thr 617	Asp 617	engineered mutation
Glu 620	Gln 620	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	65128.8
Non-Polymers*	Number of molecules	2
	Total formula weight	1085.2
All*	Total formula weight	66214.0

*Water molecules are not included.