3O2M: Mitogen-activated protein kinase 8

Crystal Structure of JNK1-alpha1 isoform complex with a biaryl tetrazol (A-82118). Determined by X-ray diffraction at 2.7 Å resolution. Released 12 Jan 2011.

Method: X-ray diffraction
Resolution: 2.7 Å
Organisms: Homo sapiens, Mus musculus
Chains: 4
Atoms: 6,037
Mol. weight: 89.34 kDa
Ligands: 46A
Released: 12 Jan 2011

Explore 3O2M in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3O2M contains 49 α-helices and 32 β-strands across 4 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: 23 helices, 16 β-strands

Element	Residues	Length	Sheet
β-strand	10-15	6	1
β-strand	18-23	6	1
β-strand	26-27	2	2
β-strand	31-35	5	2
β-strand	38-45	8	2
β-strand	50-56	7	2
α-helix	64-79	16
β-strand	85	1	3
β-strand	88-92	5	2
β-strand	105-109	5	2
β-strand	113-114	2	3
α-helix	115-118	4
α-helix	125-143	19
β-strand	147-148	2	4
α-helix	154-156	3
β-strand	157-159	3	3
β-strand	165-167	3	3
β-strand	174-175	2	4
β-strand	177	1	5
α-helix	184-186	3
α-helix	189-191	3
α-helix	194-197	4
β-strand	202	1	5
α-helix	206-220	15
α-helix	232-241	10
α-helix	243-245	3
α-helix	246-249	4
α-helix	254-261	8
α-helix	264-265	2
α-helix	271-274	4
α-helix	277-279	3
α-helix	281-283	3
α-helix	291-301	11
α-helix	310-311	2
α-helix	312-317	6
α-helix	319-322	4
α-helix	327-330	4
α-helix	333-335	3
α-helix	349-361	13

Chain B: 24 helices, 16 β-strands

Element	Residues	Length	Sheet
β-strand	10-15	6	6
β-strand	18-23	6	6
β-strand	26-27	2	7
β-strand	31-35	5	7
β-strand	38-45	8	7
β-strand	50-56	7	7
α-helix	64-79	16
β-strand	85	1	8
α-helix	86-87	2
β-strand	88-92	5	7
β-strand	105-109	5	7
β-strand	113-114	2	8
α-helix	115-119	5
α-helix	125-143	19
β-strand	148	1	9
α-helix	154-156	3
β-strand	157-159	3	8
β-strand	165-167	3	8
β-strand	174	1	9
β-strand	177	1	10
α-helix	184-186	3
α-helix	189-191	3
α-helix	194-197	4
β-strand	202	1	10
α-helix	206-220	15
α-helix	232-241	10
α-helix	243-245	3
α-helix	246-249	4
α-helix	254-261	8
α-helix	264-265	2
α-helix	271-274	4
α-helix	277-279	3
α-helix	281-282	2
α-helix	291-301	11
α-helix	306-308	3
α-helix	312-316	5
α-helix	319-322	4
α-helix	327-330	4
α-helix	340-343	4
α-helix	349-361	13

Chains F and G: 1 helix, 0 β-strands

Element	Residues	Length	Sheet
α-helix	555-557	3

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase 8	A, B	protein	370	Homo sapiens	P45983 (AlphaFold model)
C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE	F, G	protein	10	Mus musculus	Q9WVI9 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>3O2M_1 Mitogen-activated protein kinase 8 (chains A, B)
MSRSKRDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRP
FQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQ
MELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSF
MMEPEVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQ
LGTPCPAFMKKLQPTVRNYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSK
MLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEV
MDLEHHHHHH

Sequence of entity 2 (F, G), FASTA

>3O2M_2 C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE (chains F, G)
PKRPTTLNLF

Ligands and cofactors

ID	Name	Formula	Copies
46A	N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-…	C24 H27 N7	2

Water and common crystallization additives (SO4) are not listed.

Primary citation

Discovery and characterization of non-ATP site inhibitors of the mitogen activated protein (MAP) kinases. Comess, K.M., Sun, C., Abad-Zapatero, C. et al. ACS Chem Biol (2011) 6:234-244. DOI 10.1021/cb1002619 · PubMed

Other PDB entries of the same protein (UniProt P45983 (AlphaFold model), which also has an AlphaFold model), best resolution first:

2XRW 1.33 Å, Linear binding motifs for JNK and for calcineurin antagonistically control the nuclear…
12CV 1.5 Å, Crystal Structure of human JNK1 Kinase Domain in complex with inhibitor CCD-2728
4QTD 1.5 Å, Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate…
11ZL 1.55 Å, Crystal Structure of human JNK1 Kinase Domain in complex with inhibitor CCD-3013
8R5E 1.7 Å, JNK1 covalently bound to RU77 cyclohexenone based inhibitor
3ELJ 1.8 Å, Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor.
4AWI 1.91 Å, Human Jnk1alpha kinase with 4-phenyl-7-azaindole IKK2 inhibitor.
4L7F 1.95 Å, Co-crystal Structure of JNK1 and AX13587
3PZE 2.0 Å, JNK1 in complex with inhibitor
8X5M 2.0 Å, The Crystal Structure of JNK1 from Biortus.
4HYU 2.15 Å, Crystal structure of JNK1 in complex with JIP1 peptide and…
4E73 2.27 Å, Crystal structure of JNK1beta-JIP in complex with an azaquinolone inhbitor

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