2YEX: Serine/threonine-protein kinase CHK1

Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors. Determined by X-ray diffraction at 1.3 Å resolution. Released 14 Mar 2012.

Method: X-ray diffraction
Resolution: 1.3 Å
Organism: HOMO SAPIENS
Chains: 1
Atoms: 2,706
Mol. weight: 32.85 kDa
Ligands: YEX
Released: 14 Mar 2012

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

Secondary structure: helices and β-sheets

2YEX contains 14 α-helices and 17 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: 14 helices, 17 β-strands

Element	Residues	Length	Sheet
α-helix	3-8	6
β-strand	9-17	9	1
β-strand	22-28	7	1
β-strand	34-41	8	1
α-helix	42-44	3
α-helix	48-60	13
β-strand	67	1	2
β-strand	70-76	7	1
β-strand	79-85	7	1
β-strand	90-91	2	2
α-helix	92-95	4
β-strand	97	1	3
β-strand	101	1	3
α-helix	104-123	20
β-strand	126-127	2	4
α-helix	133-135	3
β-strand	136-138	3	2
β-strand	144-146	3	2
β-strand	153-154	2	4
β-strand	156-157	2	5
β-strand	160-161	2	5
β-strand	164	1	6
α-helix	171-173	3
α-helix	176-179	4
β-strand	184	1	6
α-helix	186-203	18
α-helix	216-222	7
α-helix	231-233	3
α-helix	236-245	10
α-helix	254-255	2
α-helix	256-259	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Serine/threonine-protein kinase CHK1	A	protein	276	HOMO SAPIENS	O14757 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>2YEX_1 SERINE/THREONINE-PROTEIN KINASE CHK1 (chains A)
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK
MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY
LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK
RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA
LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRP

Ligands and cofactors

ID	Name	Formula	Copies
YEX	5-methyl-8-(1H-pyrrol-2-YL)[1,2,4]TRIAZOLO[4,3-a]quinolin-1(2H)-one	C15 H12 N4 O	1

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

Primary citation

Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Oza, V., Ashwell, S., Brassil, P. et al. Bioorg Med Chem Lett (2012) 22:2330. DOI 10.1016/J.BMCL.2012.01.043 · PubMed

Other PDB entries of the same protein (UniProt O14757 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9CE4 1.31 Å, Structure of CHK1 10-pt. mutant complex with LRRK2 indazole inhibitor compound 6
4HYI 1.4 Å, X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain
3PA3 1.4 Å, X-ray crystal structure of compound 70 bound to human CHK1 kinase domain
5OQ5 1.4 Å, Structure of CHK1 8-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor
3OT3 1.44 Å, X-ray crystal structure of compound 22k bound to human Chk1 kinase domain
7SUF 1.48 Å, Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06
7SUG 1.48 Å, Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09
8E80 1.49 Å, Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2…
5OPB 1.55 Å, Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor
5OPU 1.55 Å, Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor
8SIX 1.55 Å, Structure of Compound 13 bound to the CHK1 10-point mutant
3PA4 1.59 Å, X-ray crystal structure of compound 2a bound to human CHK1 kinase domain

Browse structure collections

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