6E99: Protein Kinase A

Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor. Determined by X-ray diffraction at 1.88 Å resolution. Released 14 Nov 2018.

Method: X-ray diffraction
Resolution: 1.88 Å
Organisms: Bos taurus, Homo sapiens
Chains: 2
Atoms: 3,375
Mol. weight: 43.2 kDa
Ligands: J0G
Released: 14 Nov 2018

Explore 6E99 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6E99 contains 21 α-helices and 13 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: 19 helices, 13 β-strands

Element	Residues	Length	Sheet
α-helix	20-32	13
α-helix	41-43	3
β-strand	44-53	10	1
β-strand	56-63	8	1
β-strand	68-76	9	1
α-helix	77-82	6
α-helix	86-96	11
β-strand	104	1	2
α-helix	105-106	2
β-strand	107-112	6	1
β-strand	116-122	7	1
β-strand	128	1	2
α-helix	129-136	8
α-helix	141-160	20
β-strand	163-164	2	3
α-helix	170-172	3
β-strand	173-175	3	2
β-strand	181-183	3	2
β-strand	190-191	2	3
β-strand	196	1	4
α-helix	203-205	3
α-helix	208-211	4
β-strand	216	1	4
α-helix	219-234	16
α-helix	244-253	10
α-helix	264-273	10
α-helix	290-293	4
α-helix	296-298	3
α-helix	303-307	5
α-helix	312-313	2
α-helix	317-319	3
α-helix	335-337	3

Chain B: 2 helices, 0 β-strands

Element	Residues	Length	Sheet
α-helix	4-10	7
α-helix	16-19	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
cAMP-dependent protein kinase catalytic subunit alpha	A	protein	351	Bos taurus	P00517 (AlphaFold model)
PKI peptide	B	protein	18	Homo sapiens	P61925 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6E99_1 cAMP-dependent protein kinase catalytic subunit alpha (chains A)
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVML
VKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV
MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY
IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF
ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT
TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF

Sequence of entity 2 (B), FASTA

>6E99_2 PKI peptide (chains B)
TTYADFIASGRTGRRNAI

Ligands and cofactors

ID	Name	Formula	Copies
J0G	2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benza…	C23 H26 N4 O2	1

Primary citation

Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. Hobson, A.D., Judge, R.A., Aguirre, A.L. et al. J Med Chem (2018) 61:11074-11100. DOI 10.1021/acs.jmedchem.8b01098 · 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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