2ZDT: Human JNK3

Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor. Determined by X-ray diffraction at 2.0 Å resolution. Released 23 Sept 2008.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,980
Mol. weight: 42.6 kDa
Ligands: 46C
Released: 23 Sept 2008

Explore 2ZDT in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

2ZDT contains 22 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: 22 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	88-96	9	2
α-helix	98-100	3
α-helix	102-117	16
β-strand	123	1	3
α-helix	124-125	2
β-strand	126-130	5	2
β-strand	141-147	7	2
β-strand	151-152	2	3
α-helix	153-157	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	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	292-300	9
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	360-362	3
α-helix	365-368	4
α-helix	370-372	3
α-helix	387-398	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase 10	A	protein	364	Homo sapiens	P53779 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>2ZDT_1 Mitogen-activated protein kinase 10 (chains A)
MSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRP
FQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQ
MELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSF
MMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQ
LGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSK
MLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEV
MNSE

Ligands and cofactors

ID	Name	Formula	Copies
46C	4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid	C26 H20 Cl N O4	1

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

Primary citation

Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (2). Asano, Y., Kitamura, S., Ohra, T. et al. Bioorg Med Chem (2008) 16:4699-4714. DOI 10.1016/j.bmc.2008.02.028 · 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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