3OXI: Mitogen-activated protein kinase 10

Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases. Determined by X-ray diffraction at 2.2 Å resolution. Released 4 May 2011.

Method: X-ray diffraction
Resolution: 2.2 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,809
Mol. weight: 43.27 kDa
Ligands: SYY
Released: 4 May 2011

Explore 3OXI in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3OXI contains 19 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: 19 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	48-53	6	1
β-strand	56-61	6	1
β-strand	64-73	10	2
β-strand	76-83	8	2
β-strand	88-94	7	2
α-helix	102-117	16
β-strand	123	1	3
α-helix	124-125	2
β-strand	126-130	5	2
β-strand	143-147	5	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	232-235	4
α-helix	244-258	15
α-helix	268-279	12
α-helix	281-283	3
α-helix	284-288	5
α-helix	292-300	9
α-helix	309-312	4
α-helix	315-317	3
α-helix	326-339	14
α-helix	344-346	3
α-helix	348-349	2
α-helix	350-354	5
α-helix	357-360	4
α-helix	387-399	13

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase 10	A	protein	362	Homo sapiens	P53779 (AlphaFold model)
Mitogen-activated protein kinase 8 interacting protein 1	J	protein	10	Homo sapiens	Q9UQF2 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3OXI_1 Mitogen-activated protein kinase 10 (chains A)
SKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPF
QNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQM
ELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFM
MTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQL
GTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKM
LVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVM
NS

Sequence of entity 2 (J), FASTA

>3OXI_2 Mitogen-activated protein kinase 8 interacting protein 1 (chains J)
PKRPTTLNLF

Ligands and cofactors

ID	Name	Formula	Copies
SYY	methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate	C12 H11 N O3 S2	1

Primary citation

Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Hom, R.K., Bowers, S., Sealy, J.M. et al. Bioorg Med Chem Lett (2010) 20:7303-7307. DOI 10.1016/j.bmcl.2010.10.066 · 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)
7KSI 1.73 Å, Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and…
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

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