3ELJ: Jnk1

Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor. Determined by X-ray diffraction at 1.8 Å resolution. Released 30 Dec 2008.

Method: X-ray diffraction
Resolution: 1.8 Å
Organism: Homo sapiens
Chains: 1
Atoms: 3,301
Mol. weight: 42.99 kDa
Ligands: GS7
Released: 30 Dec 2008

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

Secondary structure: helices and β-sheets

3ELJ contains 21 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: 21 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	10-15	6	1
β-strand	18-23	6	1
β-strand	26-35	10	2
β-strand	38-45	8	2
β-strand	50-58	9	2
α-helix	60-62	3
α-helix	64-79	16
β-strand	85	1	3
β-strand	90-92	3	2
β-strand	103-109	7	2
β-strand	113-114	2	3
α-helix	115-119	5
α-helix	125-144	20
α-helix	154-156	3
β-strand	157-159	3	3
β-strand	165-167	3	3
α-helix	194-197	4
α-helix	206-220	15
α-helix	230-241	12
α-helix	243-245	3
α-helix	246-249	4
α-helix	254-262	9
α-helix	264-265	2
α-helix	271-274	4
α-helix	277-279	3
α-helix	285-301	17
α-helix	310-311	2
α-helix	312-317	6
α-helix	322-324	3
α-helix	327-330	4
α-helix	332-335	4
α-helix	349-361	13

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitogen-activated protein kinase 8	A	protein	369	Homo sapiens	P45983 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3ELJ_1 Mitogen-activated protein kinase 8 (chains A)
GPLGSMSRSKRDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIK
KLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANL
CQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLART
AGTSFMMTPYVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWN
KVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQAR
DLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKEL
IYKEVMDLE

Ligands and cofactors

ID	Name	Formula	Copies
GS7	2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2…	C22 H21 F N6 O4 S	1

Primary citation

Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity. Chamberlain, S.D., Redman, A.M., Wilson, J.W. et al. Bioorg Med Chem Lett (2009) 19:360-364. DOI 10.1016/j.bmcl.2008.11.077 · 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
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
4IZY 2.3 Å, Crystal structure of JNK1 in complex with JIP1 peptide and…

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