3ZRL: Glycogen synthase kinase-3 beta

Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors. Determined by X-ray diffraction at 2.48 Å resolution. Released 29 Jun 2011.

Method: X-ray diffraction
Resolution: 2.48 Å
Organism: HOMO SAPIENS
Chains: 4
Atoms: 6,356
Mol. weight: 93.08 kDa
Ligands: ZRL
Released: 29 Jun 2011

Explore 3ZRL in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3ZRL contains 49 α-helices and 24 β-strands across 4 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: 22 helices, 12 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	81-89	9	1
α-helix	96-103	8
β-strand	109	1	2
β-strand	112-118	7	1
β-strand	126-133	8	1
β-strand	137-138	2	2
α-helix	139-148	10
α-helix	152-154	3
α-helix	155-173	19
β-strand	177-178	2	3
α-helix	184-186	3
β-strand	187-189	3	2
β-strand	196-198	3	2
β-strand	205-206	2	3
α-helix	220-222	3
α-helix	225-228	4
α-helix	237-252	16
α-helix	262-273	12
α-helix	275-277	3
α-helix	278-284	7
α-helix	297-300	4
α-helix	301-304	4
α-helix	311-318	8
α-helix	325-327	3
α-helix	329-330	2
α-helix	331-335	5
α-helix	338-344	7
α-helix	354-356	3
α-helix	364-367	4
α-helix	371-373	3
α-helix	374-377	4

Chain B: 23 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	38-44	7	4
β-strand	52-65	14	4
β-strand	68-75	8	4
β-strand	81-88	8	4
α-helix	96-101	6
β-strand	109	1	5
β-strand	112-119	8	4
β-strand	126-133	8	4
β-strand	137-138	2	5
α-helix	139-148	10
α-helix	152-154	3
α-helix	155-173	19
β-strand	177-178	2	6
α-helix	184-186	3
β-strand	187-189	3	5
β-strand	196-198	3	5
β-strand	205-206	2	6
α-helix	220-222	3
α-helix	225-228	4
α-helix	237-252	16
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	338-340	3
α-helix	341-344	4
α-helix	354-356	3
α-helix	371-373	3
α-helix	374-377	4
α-helix	380-382	3

Chain X: 2 helices, 0 β-strands

Element	Residues	Length	Sheet
α-helix	201-209	9
α-helix	212-220	9

Chain Y: 2 helices, 0 β-strands

Element	Residues	Length	Sheet
α-helix	202-209	8
α-helix	212-220	9

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Glycogen synthase kinase-3 beta	A, B	protein	371	HOMO SAPIENS	P49841 (AlphaFold model)
Proto-oncogene FRAT1	X, Y	protein	32	HOMO SAPIENS	Q92837 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>3ZRL_1 GLYCOGEN SYNTHASE KINASE-3 BETA (chains A, B)
FGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELV
AIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRV
ARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFG
SAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSG
VDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLE
YTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA
RIQAAASTPTN

Sequence of entity 2 (X, Y), FASTA

>3ZRL_2 PROTO-ONCOGENE FRAT1 (chains X, Y)
MADDPHRLLQQLVLSGNLIKEAVRRLHSRRLQ

Ligands and cofactors

ID	Name	Formula	Copies
ZRL	7-bromo-2-pyridin-4-yl-5H-THIENO[3,2-c]pyridin-4-one	C12 H7 Br N2 O S	2

Water and common crystallization additives (GOL, SO4) are not listed.

Primary citation

Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors. Gentile, G., Bernasconi, G., Pozzan, A. et al. Bioorg Med Chem Lett (2011) 21:4823. DOI 10.1016/J.BMCL.2011.06.050 · 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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