1XH8: Protein Kinase B Selective Inhibitors

Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants. Determined by X-ray diffraction at 1.6 Å resolution. Released 17 Sept 2005.

Method: X-ray diffraction
Resolution: 1.6 Å
Organisms: Bos taurus, synthetic construct
Chains: 2
Atoms: 3,401
Mol. weight: 43.5 kDa
Ligands: R55
Released: 17 Sept 2005

Explore 1XH8 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

1XH8 contains 19 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: 18 helices, 14 β-strands

Element	Residues	Length	Sheet
α-helix	13-31	19
α-helix	40-42	3
β-strand	43-52	10	1
β-strand	55-62	8	1
β-strand	68-75	8	1
α-helix	76-81	6
α-helix	85-97	13
β-strand	103	1	2
α-helix	104-105	2
β-strand	106-111	6	1
β-strand	115-120	6	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	243-252	10
α-helix	263-272	10
α-helix	277-279	3
α-helix	289-292	4
α-helix	295-297	3
α-helix	302-306	5
α-helix	311-312	2

Chain B: 1 helix, 1 β-strand

Element	Residues	Length	Sheet
α-helix	6-13	8
β-strand	22	1	5

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
cAMP-dependent protein kinase, alpha-catalytic subunit	A	protein	350	Bos taurus	P00517 (AlphaFold model)
cAMP-dependent protein kinase inhibitor, alpha form	B	protein	20	synthetic construct	P61925 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>1XH8_1 cAMP-dependent protein kinase, alpha-catalytic subunit (chains A)
GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLV
KHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVM
EYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYI
QVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFA
DQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATT
DWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF

Sequence of entity 2 (B), FASTA

>1XH8_2 cAMP-dependent protein kinase inhibitor, alpha form (chains B)
TTYADFIASGRTGRRNAIHD

Ligands and cofactors

ID	Name	Formula	Copies
R55	N-[4-({4-[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxybenzoyl]benzoyl}amino)azepan-…	C33 H39 N5 O4	1

Primary citation

Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants. Breitenlechner, C.B., Friebe, W.-G., Brunet, E. et al. J Med Chem (2005) 48:163-170. DOI 10.1021/jm049701n · 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
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
2GFC 1.87 Å, cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24

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