4EUT: BX-795

Structure of BX-795 Complexed with Unphosphorylated Human TBK1 Kinase-ULD Domain. Determined by X-ray diffraction at 2.6 Å resolution. Released 23 May 2012.

Method: X-ray diffraction
Resolution: 2.6 Å
Organism: Homo sapiens
Chains: 2
Atoms: 6,314
Mol. weight: 91.96 kDa
Ligands: BX7
Released: 23 May 2012

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

Secondary structure: helices and β-sheets

4EUT contains 40 α-helices and 46 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: 20 helices, 24 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	82-86	5	1
β-strand	92-93	2	2
α-helix	94-97	4
α-helix	101-103	3
β-strand	104	1	3
β-strand	106	1	3
α-helix	109-128	20
β-strand	131-132	2	4
α-helix	138-140	3
β-strand	141-145	5	2
β-strand	151-155	5	2
α-helix	158-160	3
β-strand	162-163	2	4
α-helix	164-165	2
α-helix	167-169	3
α-helix	182-188	7
α-helix	194-216	23
β-strand	221-222	2	5
α-helix	231-239	9
α-helix	241-242	2
β-strand	247-250	4	5
β-strand	257-260	4	5
α-helix	271-284	14
α-helix	293-294	2
α-helix	295-306	12
α-helix	308	1
β-strand	309-315	7	6
β-strand	320-326	7	6
β-strand	331	1	7
α-helix	332-343	12
β-strand	350-353	4	6
β-strand	358-359	2	6
β-strand	366	1	7
α-helix	371-372	2
β-strand	379-383	5	6

Chain B: 20 helices, 22 β-strands

Element	Residues	Length	Sheet
β-strand	1-3	3	8
β-strand	7-17	11	8
β-strand	21-28	8	8
β-strand	34-40	7	8
α-helix	43-46	4
α-helix	49-61	13
β-strand	67	1	9
β-strand	70-75	6	8
β-strand	82-87	6	8
β-strand	93	1	9
α-helix	94-99	6
α-helix	101-103	3
α-helix	109-128	20
β-strand	131-132	2	10
α-helix	138-140	3
β-strand	141-145	5	9
β-strand	151-155	5	9
β-strand	162-163	2	10
α-helix	168-171	4
α-helix	182-185	4
α-helix	186-190	5
α-helix	201-216	16
β-strand	221-222	2	11
α-helix	231-239	9
α-helix	241-242	2
β-strand	247-250	4	11
α-helix	255-256	2
β-strand	257-260	4	11
α-helix	271-284	14
α-helix	293-294	2
α-helix	295-306	12
β-strand	309-315	7	12
β-strand	320-326	7	12
β-strand	331	1	13
α-helix	332-343	12
α-helix	347-349	3
β-strand	350-354	5	12
β-strand	357-359	3	12
β-strand	366	1	13
α-helix	367-369	3
α-helix	371-372	2
β-strand	379-383	5	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Serine/threonine-protein kinase TBK1	A, B	protein	396	Homo sapiens	Q9UHD2 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4EUT_1 Serine/threonine-protein kinase TBK1 (chains A, B)
MGSQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRPVDVQMREFEV
LKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRD
VVGGMNHLRENGIVHRNIKPGNIMRVIGEDGQSVYKLTDFGAARELEDDEQFVSLYGTEE
YLHPDMYERAVLRKDHQKKYGATVDLWSIGVTFYHAATGSLPFRPFEGPRRNKEVMYKII
TGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEADQEKCWGFDQF
FAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRR
LVLEPGRLAQHFPKTTEENPIFVVSREGNSHHHHHH

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, 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
4EUU 1.8 Å, Structure of BX-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on Ser172
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
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

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