7KSI: Mitogen-activated protein kinase 10

Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors. Determined by X-ray diffraction at 1.73 Å resolution. Released 3 Mar 2021.

Method: X-ray diffraction
Resolution: 1.73 Å
Organism: Homo sapiens
Chains: 1
Atoms: 3,130
Mol. weight: 53.1 kDa
Ligands: X3S
Released: 3 Mar 2021

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

Secondary structure: helices and β-sheets

7KSI contains 21 α-helices and 11 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: 21 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	48-53	6	1
β-strand	56-61	6	1
β-strand	64-72	9	2
β-strand	77-83	7	2
β-strand	88-96	9	2
α-helix	98-100	3
α-helix	102-117	16
β-strand	123	1	3
β-strand	126-130	5	2
β-strand	141-147	7	2
β-strand	151-152	2	3
α-helix	153-158	6
α-helix	163-182	20
α-helix	192-194	3
β-strand	195-197	3	3
β-strand	203-205	3	3
α-helix	223-226	4
α-helix	232-235	4
α-helix	244-258	15
α-helix	268-279	12
α-helix	282-283	2
α-helix	284-287	4
α-helix	292-299	8
α-helix	302-303	2
α-helix	309-312	4
α-helix	315-317	3
α-helix	323-339	17
α-helix	348-349	2
α-helix	350-354	5
α-helix	360-362	3
α-helix	365-368	4
α-helix	387-398	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase 10	A	protein	464	Homo sapiens	P53779 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7KSI_1 Mitogen-activated protein kinase 10 (chains A)
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTV
LKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNH
KNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHL
HSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGY
KENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN
RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYIN
VWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAA
VNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR

Ligands and cofactors

ID	Name	Formula	Copies
X3S	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(o…	C19 H17 Cl F N5 O3 S	1

Primary citation

Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors. Feng, Y., Park, H., Bauer, L. et al. ACS Med Chem Lett (2021) 12:24-29. DOI 10.1021/acsmedchemlett.0c00533 · PubMed

Other PDB entries of the same protein (UniProt P53779 (AlphaFold model), which also has an AlphaFold model), best resolution first:

3OY1 1.7 Å, Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like…
7ORF 1.7 Å, Crystal structure of JNK3 in complex with FMU-001-367 (compound 1)
6EMH 1.76 Å, Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor
4WHZ 1.79 Å, Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: SAR Studies…
6EQ9 1.83 Å, Crystal structure of JNK3 in complex with AMP-PCP
7KSK 1.84 Å, Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and…
8WGF 1.85 Å, The Crystal Structure of JNK3 from Biortus.
8BZP 1.86 Å, JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a…
2B1P 1.9 Å, inhibitor complex of JNK3
4W4W 1.9 Å, JNK2/3 in complex with N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-…
4X21 1.95 Å, The MAP kinase JNK3 as target for halogen bonding
4H39 1.99 Å, Crystal Structure of JNK3 in Complex with JIP1 Peptide

Browse structure collections

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