3PTG: Mitogen-activated protein kinase 10

Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor. Determined by X-ray diffraction at 2.43 Å resolution. Released 2 Mar 2011.

Method: X-ray diffraction
Resolution: 2.43 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,895
Mol. weight: 43.58 kDa
Ligands: 932
Released: 2 Mar 2011

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

Secondary structure: helices and β-sheets

3PTG 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	48-51	4	1
β-strand	58-61	4	1
β-strand	64-71	8	2
β-strand	76-83	8	2
β-strand	88-95	8	2
α-helix	102-115	14
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	154-158	5
α-helix	163-182	20
α-helix	192-194	3
β-strand	195-197	3	3
β-strand	203-205	3	3
α-helix	227-229	3
α-helix	232-235	4
α-helix	244-258	15
α-helix	268-279	12
α-helix	284-288	5
α-helix	294-299	6
α-helix	309-312	4
α-helix	315-317	3
α-helix	329-339	11
α-helix	344-346	3
α-helix	350-355	6
α-helix	357-360	4
α-helix	365-368	4
α-helix	387-397	11

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase 10	A	protein	363	Homo sapiens	P53779 (AlphaFold model)
C-Jun-amino-terminal kinase-interacting protein 1	J	protein	11	Homo sapiens	Q9UQF2 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3PTG_1 Mitogen-activated protein kinase 10 (chains A)
ASKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRP
FQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQ
MELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSF
MMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQ
LGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSK
MLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEV
MNS

Sequence of entity 2 (J), FASTA

>3PTG_2 C-Jun-amino-terminal kinase-interacting protein 1 (chains J)
RPKRPTTLNLF

Ligands and cofactors

ID	Name	Formula	Copies
932	N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinoli…	C18 H17 N5 O2 S	1

Primary citation

Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor. Bowers, S., Truong, A.P., Neitz, R.J. et al. Bioorg Med Chem Lett (2011) 21:1838-1843. DOI 10.1016/j.bmcl.2011.01.046 · 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

Browse structure collections

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