4PTE: Glycogen synthase kinase-3 beta

Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b. Determined by X-ray diffraction at 2.03 Å resolution. Released 8 Apr 2015.

Method: X-ray diffraction
Resolution: 2.03 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,606
Mol. weight: 99.17 kDa
Ligands: 2WF
Released: 8 Apr 2015

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

Secondary structure: helices and β-sheets

4PTE contains 44 α-helices and 28 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: 21 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	38-44	7	1
β-strand	52-65	14	1
β-strand	68-75	8	1
β-strand	81-88	8	1
α-helix	96-103	8
β-strand	109	1	2
β-strand	112-118	7	1
β-strand	127-133	7	1
β-strand	137-138	2	2
α-helix	139-148	10
α-helix	152-154	3
α-helix	155-174	20
β-strand	177-178	2	3
α-helix	184-186	3
β-strand	187-190	4	2
β-strand	195-198	4	2
β-strand	205-206	2	3
β-strand	219	1	4
α-helix	225-228	4
α-helix	237-252	16
β-strand	261	1	5
α-helix	262-273	12
α-helix	276-277	2
α-helix	278-284	7
α-helix	297-300	4
α-helix	301-304	4
α-helix	311-320	10
α-helix	325-327	3
α-helix	329-330	2
α-helix	331-335	5
α-helix	338-344	7
α-helix	355-357	3
α-helix	364-367	4
α-helix	371-373	3
α-helix	374-377	4

Chain B: 23 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	38-44	7	6
β-strand	52-65	14	6
β-strand	68-75	8	6
β-strand	81-88	8	6
α-helix	89-90	2
α-helix	96-101	6
β-strand	109	1	7
β-strand	112-118	7	6
β-strand	127-133	7	6
β-strand	137-138	2	7
α-helix	139-148	10
α-helix	155-173	19
β-strand	177-178	2	8
α-helix	184-186	3
β-strand	187-190	4	7
β-strand	195-198	4	7
β-strand	205-206	2	8
β-strand	219	1	5
α-helix	225-228	4
α-helix	237-252	16
β-strand	261	1	4
α-helix	262-273	12
α-helix	276-277	2
α-helix	278-284	7
α-helix	297-300	4
α-helix	301-303	3
α-helix	311-320	10
α-helix	325-327	3
α-helix	329-330	2
α-helix	331-335	5
α-helix	338-340	3
α-helix	341-344	4
α-helix	354-357	4
α-helix	364-367	4
α-helix	371-373	3
α-helix	374-377	4
α-helix	380-383	4

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Glycogen synthase kinase-3 beta	A, B	protein	441	Homo sapiens	P49841 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4PTE_1 Glycogen synthase kinase-3 beta (chains A, B)
MHSSHHHHHHSSGENLYFQGHMSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTT
VVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQ
IMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVK
LYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICS
RYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTRE
QIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSF
FDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASD
ANTGDRGQTNNAASASASNST

Ligands and cofactors

ID	Name	Formula	Copies
2WF	N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide	C18 H15 N3 O	2

Primary citation

Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Sivaprakasam, P., Han, X., Civiello, R.L. et al. Bioorg Med Chem Lett (2015) 25:1856-1863. DOI 10.1016/j.bmcl.2015.03.046 · PubMed

Other PDB entries of the same protein (UniProt P49841 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9X2V 1.39 Å, GSK3beta complexed with BiS-3
1O6L 1.6 Å, Crystal structure of an activated Akt/protein kinase B (PKB-PIF chimera) ternary complex…
9X2Q 1.68 Å, GSK3beta complexed with BiS-1
1O6K 1.7 Å, Structure of activated form of PKB kinase domain S474D with GSK3 peptide and AMP-PNP
9X2X 1.79 Å, GSK3beta complexed with BiS-5
1J1B 1.8 Å, Binary complex structure of human tau protein kinase I with AMPPNP
2JDO 1.8 Å, Structure of pkb-beta (AKT2) complexed with isoquinoline-5-sulfonic acid…
7SXJ 1.85 Å, BIO-2895 (BRD0705) bound GSK3beta-axin complex
3QKL 1.9 Å, Spirochromane Akt Inhibitors
9X2W 1.92 Å, GSK3beta complexed with BiS-4
2X39 1.93 Å, Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-…
1Q5K 1.94 Å, crystal structure of Glycogen synthase kinase 3 in complexed with inhibitor

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