4EUU

Structure of BX-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on Ser172

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	319	36179.0	2	UniProt (Q9UHD2) Pfam (PF00069)	Homo sapiens (human)	NF-kappa-B-activating kinase, T2K, TANK-binding kinase 1
2	C, J (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, K (A, B)	IODIDE ION	non-polymer		126.9	2	Chemie (IOD)
4	E, F, L (A, B)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
5	G, H, I, M, N... (A, B)	GLYCEROL	non-polymer		92.1	7	Chemie (GOL)
6	Q, R (A, B)	water	water		18.0	555	Chemie (HOH)

Sequence modifications

A, B: 2 - 308 (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 309	-	expression tag
Asn 310	-	expression tag
Ser 311	-	expression tag
His 312	-	expression tag
His 313	-	expression tag
His 314	-	expression tag
His 315	-	expression tag
His 316	-	expression tag
His 317	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	72358.0
Non-Polymers*	Number of molecules	14
	Total formula weight	2369.6
All*	Total formula weight	74727.6

*Water molecules are not included.