7NTH: TAK1

Structure of TAK1 in complex with compound 54. Determined by X-ray diffraction at 1.97 Å resolution. Released 7 Apr 2021.

Method: X-ray diffraction
Resolution: 1.97 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,856
Mol. weight: 36.41 kDa
Ligands: URW
Released: 7 Apr 2021

Explore 7NTH in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7NTH contains 19 α-helices and 14 β-strands across 1 chain. 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: 19 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	29-30	2	1
α-helix	33-35	3
β-strand	36-44	9	1
β-strand	49-55	7	1
β-strand	59-64	6	1
α-helix	68-70	3
α-helix	71-83	13
β-strand	89	1	2
α-helix	90-91	2
β-strand	92-97	6	1
β-strand	100-105	6	1
β-strand	109-111	3	2
α-helix	112-117	6
β-strand	122-123	2	3
α-helix	124	1
α-helix	127-145	19
α-helix	159-161	3
β-strand	162-165	4	2
β-strand	170-173	4	2
α-helix	193-195	3
α-helix	198-201	4
α-helix	209-224	16
α-helix	236-244	9
α-helix	249-250	2
β-strand	251-252	2	4
α-helix	257-266	10
α-helix	271-273	3
α-helix	275-276	2
α-helix	277-288	12
α-helix	297-298	2
β-strand	301-302	2	3
β-strand	477-478	2	4
α-helix	485-494	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase kinase kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding…	A	protein	315	Homo sapiens	O43318 (AlphaFold model), Q15750 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7NTH_1 Mitogen-activated protein kinase kinase kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (chains A)
GSLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVN
HPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLH
SMQPKALIHRDLKPPNLLLVAGGTVLKICDFGTACDIQTHMTNNKGSAAWMAPEVFEGSN
YSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTR
CWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYR
LWSVDHGEQSVVTAP

Ligands and cofactors

ID	Name	Formula	Copies
URW	2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxida…	C26 H24 F2 N6 O5	1

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

Primary citation

Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Veerman, J.J.N., Bruseker, Y.B., Damen, E. et al. ACS Med Chem Lett (2021) 12:555-562. DOI 10.1021/acsmedchemlett.0c00547 · PubMed

Other PDB entries of the same protein (UniProt O43318 (AlphaFold model), which also has an AlphaFold model), best resolution first:

7NTI 1.98 Å, Structure of TAK1 in complex with compound 22
2EVA 2.0 Å, Structural Basis for the Interaction of TAK1 Kinase with its Activating Protein TAB1
5JGA 2.0 Å, Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 11c
5V5N 2.01 Å, Crystal structure of Takinib bound to TAK1
8GW3 2.05 Å, Crystal structure of human TAK1 kinase domain fused with TAB1
5E7R 2.11 Å, Crystal structure of TL10-81 bound to TAK1-TAB1
4GS6 2.2 Å, Irreversible Inhibition of TAK1 Kinase by 5Z-7-Oxozeaenol
5JH6 2.37 Å, Crystal structure of TL10-92 bound to TAK1-TAB1
5J7S 2.37 Å, Crystal structure of SM1-71 bound to TAK1-TAB1
5JK3 2.37 Å, Crystal structure of TL11-128 bound to TAK1-TAB1
4O91 2.39 Å, Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1
9FPD 2.4 Å, Crystal structure of human TAK1/TAB1 fusion protein in complex with compound S1

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