4EUT

Structure of BX-795 Complexed with Unphosphorylated Human TBK1 Kinase-ULD Domain

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Serine/threonine-protein kinase TBK1	polymer	396	45165.4	2	UniProt (Q9UHD2) Pfam (PF00069) Pfam (PF18396)	Homo sapiens (human)	NF-kappa-B-activating kinase, T2K, TANK-binding kinase 1
2	C, E (A, B)	N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide	non-polymer		591.5	2	Chemie (BX7)
3	D, F (A, B)	IODIDE ION	non-polymer		126.9	2	Chemie (IOD)
4	G, H (B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	I, J (A, B)	water	water		18.0	132	Chemie (HOH)

Sequence modifications

A, B: 2 - 385 (UniProt: Q9UHD2)

PDB	External Database	Details
Met -1	-	expression tag
Gly 0	-	expression tag
Ser 1	-	expression tag
Asn 135	Asp 135	engineered mutation
Gly 386	-	expression tag
Asn 387	-	expression tag
Ser 388	-	expression tag
His 389	-	expression tag
His 390	-	expression tag
His 391	-	expression tag
His 392	-	expression tag
His 393	-	expression tag
His 394	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	90330.8
Non-Polymers*	Number of molecules	6
	Total formula weight	1628.9
All*	Total formula weight	91959.7

*Water molecules are not included.