4C36: PDB entry 4C36

PKA-S6K1 Chimera with compound 15e (CCT147581) bound. Determined by X-ray diffraction at 1.98 Å resolution. Released 9 Oct 2013.

Method: X-ray diffraction
Resolution: 1.98 Å
Organism: BOS TAURUS
Chains: 2
Atoms: 3,337
Mol. weight: 43.54 kDa
Ligands: ZO9, MOH
Released: 9 Oct 2013

Explore 4C36 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4C36 contains 18 α-helices and 15 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: 16 helices, 14 β-strands

Element	Residues	Length	Sheet
α-helix	14-31	18
α-helix	40-42	3
β-strand	43-52	10	1
β-strand	55-62	8	1
β-strand	67-75	9	1
α-helix	76-81	6
α-helix	85-97	13
β-strand	103	1	2
β-strand	106-111	6	1
β-strand	115-121	7	1
β-strand	127	1	2
α-helix	128-135	8
α-helix	140-159	20
β-strand	162-163	2	3
α-helix	169-171	3
β-strand	172-174	3	2
β-strand	180-182	3	2
β-strand	189-190	2	3
β-strand	195	1	4
β-strand	200	1	5
α-helix	202-204	3
α-helix	207-210	4
β-strand	215	1	4
α-helix	218-233	16
α-helix	243-251	9
α-helix	263-272	10
α-helix	289-292	4
α-helix	295-297	3
α-helix	302-306	5
α-helix	311-312	2

Chain I: 2 helices, 1 β-strand

Element	Residues	Length	Sheet
α-helix	6-11	6
α-helix	18-21	4
β-strand	22	1	5

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Camp-dependent protein kinase catalytic subunit alpha	A	protein	351	BOS TAURUS	P00517 (AlphaFold model)
Camp-dependent protein kinase inhibitor alpha	I	protein	20	BOS TAURUS	Q3SX13 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4C36_1 CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA (chains A)
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVML
VKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV
LEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGY
IKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF
ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT
TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF

Sequence of entity 2 (I), FASTA

>4C36_2 CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA (chains I)
TTYADFIASGRTGRRNAIHD

Ligands and cofactors

ID	Name	Formula	Copies
ZO9	4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine	C13 H13 N5 O	1
MOH	Methanol	C H4 O	1

Primary citation

The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Couty, S., Westwood, I.M., Kalusa, A. et al. Oncotarget (2013) 4:1647-1661. DOI 10.18632/oncotarget.1255 · PubMed

Other PDB entries of the same protein (UniProt P00517 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4Z84 1.55 Å, PKAB3 in complex with pyrrolidine inhibitor 34a
4C38 1.58 Å, PKA-S6K1 Chimera with compound 21e (CCT239066) bound
1XH8 1.6 Å, Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein…
5VHB 1.61 Å, Crystal structure of Protein Kinase A in complex with the PKI peptide and…
1XH9 1.64 Å, Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein…
3ZO4 1.65 Å, The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors
4C33 1.7 Å, PKA-S6K1 Chimera Apo
4C37 1.7 Å, PKA-S6K1 Chimera with compound 21a (CCT196539) bound
8SF8 1.7 Å, Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-…
4C34 1.78 Å, PKA-S6K1 Chimera with Staurosporine bound
3KKV 1.8 Å, Structure of PKA with a protein Kinase B-selective inhibitor.
4Z83 1.8 Å, PKAB3 in complex with pyrrolidine inhibitor 47a

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