4KKH: Inhibitor-bound JNK3

The crystal structure of inhibitor-bound JNK3. Determined by X-ray diffraction at 2.0 Å resolution. Released 21 May 2014.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 1
Atoms: 3,042
Mol. weight: 42.62 kDa
Ligands: 1RQ
Released: 21 May 2014

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

Secondary structure: helices and β-sheets

4KKH contains 23 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: 23 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	128-130	3	2
β-strand	141-147	7	2
α-helix	148-149	2
β-strand	151-152	2	3
α-helix	153-157	5
α-helix	163-181	19
α-helix	192-194	3
β-strand	195-197	3	3
β-strand	203-205	3	3
α-helix	224-226	3
α-helix	232-235	4
α-helix	244-258	15
α-helix	268-279	12
α-helix	281-283	3
α-helix	284-287	4
α-helix	292-298	7
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	350-355	6
α-helix	357-360	4
α-helix	365-368	4
α-helix	370-373	4
α-helix	387-399	13

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase 10	A	protein	365	Homo sapiens	P53779 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4KKH_1 Mitogen-activated protein kinase 10 (chains A)
MGSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSR
PFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVI
QMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTS
FMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIE
QLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLS
KMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKE
VMNSE

Ligands and cofactors

ID	Name	Formula	Copies
1RQ	cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyri…	C30 H28 N6 O2	1

Primary citation

The crystal structure of AMP, apo, and inhibitor-bound JNK3. Han, B.G., Shim, M.B., Ahn, H.C. To be published.

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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