4X21: Mitogen-activated protein kinase 10

The MAP kinase JNK3 as target for halogen bonding. Determined by X-ray diffraction at 1.95 Å resolution. Released 11 Nov 2015.

Method: X-ray diffraction
Resolution: 1.95 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,595
Mol. weight: 85.57 kDa
Ligands: 3WH
Released: 11 Nov 2015

Explore 4X21 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4X21 contains 46 α-helices and 22 β-strands across 2 chains. 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: 24 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	76-83	8	2
β-strand	88-95	8	2
α-helix	102-117	16
β-strand	123	1	3
β-strand	126-130	5	2
β-strand	143-147	5	2
α-helix	148-149	2
β-strand	151-152	2	3
α-helix	153-156	4
α-helix	160-161	2
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	302-303	2
α-helix	305-308	4
α-helix	309-312	4
α-helix	315-317	3
α-helix	323-339	17
α-helix	344-346	3
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	387-398	12

Chain B: 22 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	48-53	6	4
β-strand	56-61	6	4
β-strand	64-73	10	5
β-strand	76-83	8	5
β-strand	88-96	9	5
α-helix	102-117	16
β-strand	123	1	6
α-helix	124-125	2
β-strand	126-130	5	5
β-strand	141-147	7	5
α-helix	148-149	2
β-strand	151-152	2	6
α-helix	153-158	6
α-helix	163-182	20
α-helix	192-194	3
β-strand	195-197	3	6
β-strand	203-205	3	6
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	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	370-374	5
α-helix	387-399	13

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase 10	A, B	protein	367	Homo sapiens	P53779 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4X21_1 Mitogen-activated protein kinase 10 (chains A, B)
GGSMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQ
VIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAG
TSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKV
IEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDL
LSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIY
KEVMNSE

Ligands and cofactors

ID	Name	Formula	Copies
3WH	N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxami…	C20 H23 I N6 O	2

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

Primary citation

Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond. Lange, A., Gunther, M., Buttner, F.M. et al. J Am Chem Soc (2015) 137:14640-14652. DOI 10.1021/jacs.5b07090 · 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-…
4H39 1.99 Å, Crystal Structure of JNK3 in Complex with JIP1 Peptide

Browse structure collections

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