4EUU: BX-795

Structure of BX-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on Ser172. Determined by X-ray diffraction at 1.8 Å resolution. Released 23 May 2012.

Method: X-ray diffraction
Resolution: 1.8 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,576
Mol. weight: 74.73 kDa
Ligands: BX7
Released: 23 May 2012

Explore 4EUU in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4EUU contains 31 α-helices and 34 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 16 helices, 17 β-strands

Element	Residues	Length	Sheet
β-strand	1-3	3	1
β-strand	7-17	11	1
β-strand	21-28	8	1
β-strand	34-40	7	1
α-helix	42-46	5
α-helix	49-61	13
β-strand	67	1	2
α-helix	68-69	2
β-strand	70-75	6	1
β-strand	82-87	6	1
β-strand	93	1	2
α-helix	94-99	6
α-helix	101-103	3
α-helix	109-128	20
β-strand	131-132	2	3
α-helix	138-140	3
β-strand	141-145	5	2
β-strand	151-155	5	2
β-strand	162-163	2	3
β-strand	170	1	4
α-helix	177-179	3
α-helix	182-188	7
β-strand	198	1	4
α-helix	202-216	15
β-strand	221-222	2	5
α-helix	227-229	3
α-helix	231-240	10
α-helix	241-242	2
β-strand	247-250	4	5
α-helix	255-256	2
β-strand	257-260	4	5
α-helix	271-284	14
α-helix	295-305	11

Chain B: 15 helices, 17 β-strands

Element	Residues	Length	Sheet
β-strand	1-3	3	1
β-strand	7-17	11	1
β-strand	21-28	8	1
β-strand	34-40	7	1
α-helix	43-46	4
α-helix	49-61	13
β-strand	67	1	6
α-helix	68-69	2
β-strand	70-75	6	1
β-strand	82-87	6	1
β-strand	93	1	6
α-helix	94-99	6
α-helix	101-103	3
α-helix	109-128	20
β-strand	131-132	2	7
α-helix	138-140	3
β-strand	141-145	5	6
β-strand	151-155	5	6
β-strand	162-163	2	7
β-strand	170	1	8
α-helix	177-179	3
α-helix	182-188	7
β-strand	198	1	8
α-helix	202-216	15
β-strand	221-222	2	9
α-helix	227-229	3
α-helix	231-240	10
α-helix	241-242	2
β-strand	247-250	4	9
β-strand	257-260	4	9
α-helix	271-284	14
α-helix	295-306	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Serine/threonine-protein kinase TBK1	A, B	protein	319	Homo sapiens	Q9UHD2 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4EUU_1 Serine/threonine-protein kinase TBK1 (chains A, B)
MGSQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRPVDVQMREFEV
LKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRD
VVGGMNHLRENGIVHRNIKPGNIMRVIGEDGQSVYKLTDFGAARELEDDEQFVSLYGTEE
YLHPDMYERAVLRKDHQKKYGATVDLWSIGVTFYHAATGSLPFRPFEGPRRNKEVMYKII
TGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEADQEKCWGFDQF
FAETSDILHRGNSHHHHHH

Ligands and cofactors

ID	Name	Formula	Copies
BX7	N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]a…	C23 H26 I N7 O2 S	2

Water and common crystallization additives (SO4, GOL, IOD) are not listed.

Primary citation

Molecular basis of Tank-binding kinase 1 activation by transautophosphorylation. Ma, X., Helgason, E., Phung, Q.T. et al. Proc Natl Acad Sci U S A (2012) 109:9378-9383. DOI 10.1073/pnas.1121552109 · PubMed

Other PDB entries of the same protein (UniProt Q9UHD2 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5EP6 1.45 Å, The crystal structure of NAP1 in complex with TBK1
4EFO 1.77 Å, Crystal structure of the ubiquitin-like domain of human TBK1
5EOF 2.05 Å, Crystal structure of OPTN NTD and TBK1 CTD complex
4IM0 2.4 Å, Structure of Tank-Binding Kinase 1
4IM2 2.5 Å, Structure of Tank-Binding Kinase 1
5EOA 2.5 Å, Crystal structure of OPTN E50K mutant and TBK1 complex
4EUT 2.6 Å, Structure of BX-795 Complexed with Unphosphorylated Human TBK1 Kinase-ULD Domain
4IWO 2.61 Å, Crystal structure and mechanism of activation of TBK1
6RSU 2.75 Å, TBK1 in complex with Inhibitor compound 35
4IWQ 3.0 Å, Crystal structure and mechanism of activation of TBK1
4IWP 3.06 Å, Crystal structure and mechanism of activation of TBK1
6RSR 3.15 Å, TBK1 in complex with compound 2

Browse structure collections

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