5VI9: Protein Kinase A

Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors. Determined by X-ray diffraction at 1.95 Å resolution. Released 31 Jan 2018.

Method: X-ray diffraction
Resolution: 1.95 Å
Organism: Bos taurus
Chains: 2
Atoms: 3,051
Mol. weight: 43.07 kDa
Ligands: 9D4
Released: 31 Jan 2018

Explore 5VI9 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5VI9 contains 18 α-helices and 14 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	16-32	17
β-strand	49-52	4	1
β-strand	56-63	8	1
β-strand	68-76	9	1
α-helix	77-82	6
α-helix	86-98	13
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	3
α-helix	129-136	8
α-helix	141-160	20
β-strand	163-164	2	4
α-helix	170-172	3
β-strand	174-175	2	3
β-strand	181-182	2	3
β-strand	183	1	2
β-strand	190-191	2	4
β-strand	196	1	5
α-helix	203-205	3
α-helix	208-211	4
β-strand	216	1	5
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	303-308	6
α-helix	312-313	2

Chain B: 2 helices, 0 β-strands

Element	Residues	Length	Sheet
α-helix	4-11	8
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	Bos taurus	Q3SX13 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5VI9_1 cAMP-dependent protein kinase catalytic subunit alpha (chains A)
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVML
VKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV
MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY
IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF
ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT
TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF

Sequence of entity 2 (B), FASTA

>5VI9_2 PKI peptide (chains B)
TTYADFIASGRTGRRNAI

Ligands and cofactors

ID	Name	Formula	Copies
9D4	N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine	C19 H14 F N3 S	1

Primary citation

Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate. Judge, R.A., Vasudevan, A., Scott, V.E. et al. Chembiochem (2018) 19:613-621. DOI 10.1002/cbic.201700547 · 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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