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3qkk

Spirochromane Akt Inhibitors

Method: X-RAY DIFFRACTION Dmax: 66.0 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

RAC-alpha serine/threonine-protein kinase

Homo sapiens

UniProt P31749

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 144–480 Fragment：kinase domain Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) Glycogen synthase kinase-3 beta × 1 （P49841） SMH N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions：Under oil；pH 7.8；293 K；8.1mg/ml protein, 0.6mM GSK-3 beta peptide, 5mM Mg-AMPPNP, 10mM DTT, 20% PEG 4K, 10% Isopropanol, 0.1M Hepes, pH 7.8, Under oil, temperature 293K Resolution 2.30 Å R-free 0.250

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 3QKK Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1H10 HIGH RESOLUTION STRUCTURE OF THE PLECKSTRIN HOMOLOGY DOMAIN OF PROTEIN KINASE B/AKT BOUND TO INS(1,3,4,5)-TETRAKISPHOPHATE Deposited 2002-07-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–123（123 aa） Fragment：PLECKSTRIN HOMOLOGY DOMAIN, RESIDUES 1-123
Non-standard monomer：Yes (specific site not provided by mmCIF) 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.2；0.25M AMMONIUM ACETATE, 30% PEG 4000,0.1M SODIUM ACETATE (PH 4.6)
Resolution 1.40 Å R-free 0.175
1UNP Crystal structure of the pleckstrin homology domain of PKB alpha Deposited 2003-09-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–121（121 aa） Fragment：PLECKSTRIN HOMOLOGY DOMAIN, RESIDUES 1-121
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；30 % PEG 4000, 0.25 M SODIUM ACETATE, 0.1 M TRIS PH 8.5 3.3 % POLYPROPYLENE GLYCOL 400
Resolution 1.65 Å R-free 0.236
1UNQ High resolution crystal structure of the Pleckstrin Homology Domain Of Protein Kinase B/Akt Bound To Ins(1,3,4,5)-Tetrakisphophate Deposited 2003-09-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–123（123 aa） Fragment：PLECKSTRIN HOMOLOGY DOMAIN RESIDUES 1-123
Non-standard monomer：Yes (specific site not provided by mmCIF) 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 4.6；0.25 M AMMONIUM ACETATE, 30 % PEG 4000, 0.1 M SODIUM ACETATE (4.6), pH 4.60
Resolution 0.98 Å R-free 0.179
1UNR Crystal structure of the PH domain of PKB alpha in complex with a sulfate molecule Deposited 2003-09-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–123（123 aa） Fragment：PLECKSTRIN HOMOLOGY DOMAIN, RESIDUES 1-123
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.5；0.1 M TRIS (8.5) 0.2 M AMMONIUM SULFATE, pH 8.50
Resolution 1.25 Å R-free 0.226
2UVM Structure of PKBalpha PH domain in complex with a novel inositol headgroup surrogate, benzene 1,2,3,4-tetrakisphosphate Deposited 2007-03-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–123（123 aa） Fragment：PLECKSTRIN HOMOLOGY (PH) DOMAIN, RESIDUES 1-123
Not recorded GVF BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE)] × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；25-30% POLYETHYLENE GLYCOL 3000, 0.1 M SODIUM ACETATE TRIHYDRATE [PH 4.4-5.0], 0.2 M AMMONIUM ACETATE
Resolution 1.94 Å R-free 0.269
2UZR A transforming mutation in the pleckstrin homology domain of AKT1 in cancer (AKT1-PH_E17K) Deposited 2007-05-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–123（123 aa） Fragment：RESIDUES 1-123
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；0.1 M HEPES PH 7.5 AND 1.4 M SODIUM CITRATE, OR 0.1 M SODIUM ACETATE PH 4.6, 0.2 M AMMONIUM ACETATE AND 15%-30% PEG 3350,
Resolution 1.94 Å R-free 0.257
2UZS A transforming mutation in the pleckstrin homology domain of AKT1 in cancer (AKT1-PH_E17K) Deposited 2007-05-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–123（123 aa） Fragment：RESIDUES 1-123
Mutation：E17K Non-standard monomer：Yes (specific site not provided by mmCIF) 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；GROWN FROM HANGING DROPS IN 0.1 M HEPES PH 7.5 AND 1.4 M SODIUM CITRATE, OR 0.1 M ACETATE PH 4.6, 0.2 M AMMONIUM ACETATE AND 15%-30% PEG 3350,
Resolution 2.46 Å R-free 0.286
3CQU Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor Deposited 2008-04-03 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 144–480（337 aa） Fragment：Kinase and AGC-kinase C-terminal domains
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) CQU N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.20 Å R-free 0.283
3CQW Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor Deposited 2008-04-03 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 144–480（337 aa） Fragment：Kinase and AGC-kinase C-terminal domains
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) MN MANGANESE (II) ION × 1 CQW 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å R-free 0.257
3O96 Crystal Structure of Human AKT1 with an Allosteric Inhibitor Deposited 2010-08-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–443（442 aa） Fragment：unp residues 2-443
Not recorded IQO 1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.2；293 K；50 mM acetate-citrate buffer, 21% PEG MME 2000, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.70 Å R-free 0.308
3OW4 Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors Deposited 2010-09-17 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 144–480（337 aa）
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) SMY (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions Under oil；pH 7.5；293 K；8.3 mg/ml AKT1 protein, preincubated with 0.6 mM GSK3B peptide, 5 mM Mn-AMP-PNP. The precipitant was 20% PEG 4K, 15% isopropanol, 100 mM Hepes, pH 7.5, Under oil, temperature 293K
Resolution 2.60 Å R-free 0.268
3OW4 Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors Deposited 2010-09-17 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 144–480（337 aa）
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) SMY (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions Under oil；pH 7.5；293 K；8.3 mg/ml AKT1 protein, preincubated with 0.6 mM GSK3B peptide, 5 mM Mn-AMP-PNP. The precipitant was 20% PEG 4K, 15% isopropanol, 100 mM Hepes, pH 7.5, Under oil, temperature 293K
Resolution 2.60 Å R-free 0.268
3QKL Spirochromane Akt Inhibitors Deposited 2011-02-01 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 144–480（337 aa） Fragment：kinase domain
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) SMR N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions Under oil；pH 7.8；293 K；9.7mg/ml protein, 0.6mM GSK-3 beta peptide, 1mM Mg-AMPPNP, 10mM DTT, 22% PEG 4K, 10% Isopropanol, 0.1M Hepes, pH 7.8, Under oil, temperature 293K
Resolution 1.90 Å R-free 0.243
3QKM Spirocyclic sulfonamides as AKT inhibitors Deposited 2011-02-01 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 144–480（337 aa） Fragment：kinase domain
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) SM9 N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions Under oil；pH 7.8；293 K；9.7mg/ml protein, 0.6mM GSK-3 beta peptide, 1mM Mg-AMPPNP, 10mM DTT, 22% PEG 4K, 10% Isopropanol, 0.1M Hepes, pH 7.8, Under oil, temperature 293K
Resolution 2.20 Å R-free 0.252
4EJN Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide Deposited 2012-04-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Mutation：E114A, E115A, E116A 0R4 N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide × 1 SBT 2-BUTANOL × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；277 K；16% butanol, 10mM ammonium sulfate, 0.1% 2-mercaptoethanol, 15% ethylene glycol, 50mM Tris , pH 7.5, EVAPORATION, temperature 277K
Resolution 2.19 Å R-free 0.276
4EKK Akt1 with AMP-PNP Deposited 2012-04-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 144–480（337 aa） Fragment：UNP residues 144-480
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；293 K；20% PEG4K, 100mM Tris-pH7.5, Under Oil, temperature 293K
Resolution 2.80 Å R-free 0.280
4EKK Akt1 with AMP-PNP Deposited 2012-04-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 144–480（337 aa） Fragment：UNP residues 144-480
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；293 K；20% PEG4K, 100mM Tris-pH7.5, Under Oil, temperature 293K
Resolution 2.80 Å R-free 0.280
4EKL Akt1 with GDC0068 Deposited 2012-04-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 144–480（337 aa） Fragment：UNP residues 144-480
Mutation：S473D Non-standard monomer：Yes (specific site not provided by mmCIF) 0RF (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions Under Oil；pH 7.5；293 K；20% PEG4K 100mM Tris-pH7.5, Under Oil, temperature 293K
Resolution 2.00 Å R-free 0.235
4GV1 PKB alpha in complex with AZD5363 Deposited 2012-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 144–480（337 aa） Fragment：kinase domain (UNP residues 144-480)
Non-standard monomer：Yes (specific site not provided by mmCIF) 0XZ 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；277 K；alcohol, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.49 Å R-free 0.210
5KCV Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of AKT1 Deposited 2016-06-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Mutation：E114A, E115A, E116A 6S1 3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；16% butanol, 10mM ammonium sulfate, 0.1% 2-mercaptoethanol, 15% ethylene glycol, 50mM Tris, pH 7.5
Resolution 2.70 Å R-free 0.269
6BUU Crystal structure of AKT1 (aa 144-480) with a bisubstrate Deposited 2017-12-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 144–480（337 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 1 MN MANGANESE (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；20% PEG 3000, 0.1M Hepes HCL, 0.2M Ammonium sulfate
Resolution 2.40 Å R-free 0.230
6BUU Crystal structure of AKT1 (aa 144-480) with a bisubstrate Deposited 2017-12-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 144–480（337 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) MN MANGANESE (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；20% PEG 3000, 0.1M Hepes HCL, 0.2M Ammonium sulfate
Resolution 2.40 Å R-free 0.230
6CCY Crystal structure of Akt1 in complex with a selective inhibitor Deposited 2018-02-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 144–466（323 aa）
Mutation：N199S, S396P, E397S, T433V Non-standard monomer：Yes (specific site not provided by mmCIF) EX4 (5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；16% PEG 3350 and 200mM Ammonium Formate
Resolution 2.18 Å R-free 0.276
6HHF Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib Deposited 2018-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Not recorded G4K Borussertib × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.2；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 15% v/v PEG 2000 MME, pH 5.2, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10 % Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution
Resolution 2.90 Å R-free 0.274
6HHG Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 Deposited 2018-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Not recorded G4T ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 15% v/v PEG 2000 MME, pH 7.5, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10 % Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution
Resolution 2.30 Å R-free 0.246
6HHH Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 Deposited 2018-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Not recorded G4Q ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 15% v/v PEG 2000 MME, pH 7.5, 3 mg/mL Akt1, (in 25 mM TRIS, 100 mM NaCl, 10 % Glycerol, 5 mM DTT, pH 7.5), 1ul reservoir + 1ul protein solution
Resolution 2.70 Å R-free 0.266
6HHI Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b Deposited 2018-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Not recorded G4N ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 21% v/v PEG 2000 MME, pH 6.5, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10 % Glycerol, 5 mM DTT, pH 7.5), 1ul reservoir + 1ul protein solution
Resolution 2.70 Å R-free 0.258
6HHJ Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b Deposited 2018-08-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Not recorded G4H ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 15 % v/v PEG 2000 MME, pH 7.5, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10 % Glycerol, 5 mM DTT, pH 7.5), 1ul reservoir + 1ul protein solution
Resolution 2.30 Å R-free 0.243
6NPZ Crystal structure of Akt1 (aa 123-480) kinase with a bisubstrate Deposited 2019-01-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 123–480（358 aa） Fragment：UNP residues 123-480
Non-standard monomer：Yes (specific site not provided by mmCIF) MN MANGANESE (II) ION × 2 PGE TRIETHYLENE GLYCOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；12.5% PEG3350, 0.1 M HEPES-HCl, 0.2 M ammonium acetate
Resolution 2.12 Å R-free 0.241
6NPZ Crystal structure of Akt1 (aa 123-480) kinase with a bisubstrate Deposited 2019-01-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 123–480（358 aa） Fragment：UNP residues 123-480
Non-standard monomer：Yes (specific site not provided by mmCIF) MN MANGANESE (II) ION × 2 GOL GLYCEROL × 1 VO4 VANADATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；277 K；12.5% PEG3350, 0.1 M HEPES-HCl, 0.2 M ammonium acetate
Resolution 2.12 Å R-free 0.241
6S9W Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 16a Deposited 2019-07-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Not recorded L1Z ~{N}-[3-[1-[[4-(5-methyl-6-oxidanylidene-3-phenyl-1~{H}-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 24% v/v PEG 2000 MME, pH 7.0, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10% v/v Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution
Resolution 2.30 Å R-free 0.263
6S9X Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c Deposited 2019-07-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Not recorded L1W ~{N}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{H}-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 15% v/v PEG 2000 MME, pH 7.5, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10% v/v Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution
Resolution 2.60 Å R-free 0.234
7APJ Structure of autoinhibited Akt1 reveals mechanism of PIP3-mediated activation Deposited 2020-10-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–119（119 aa）
Chain A 134–445（312 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；200 mM malonate, pH 5.0, 16% PEG 3350
Resolution 2.05 Å R-free 0.252
7MYX Crystal structure of the PH domain (R86A) of Akt1 Deposited 2021-05-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–121（121 aa） Fragment：PH domain, UNP residues 1-121
Mutation：R86A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；298 K；1.28 M Sodium Citrate, 0.1 M Hepes pH 7.5, 0.01 M Praseodymium(III) Acetate
Resolution 1.39 Å R-free 0.204
7NH4 Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3 Deposited 2021-02-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Mutation：E114A, E115A, E116A UCE ~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 12% v/v PEG 2000 MME, pH 6.5, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10% v/v Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution
Resolution 2.30 Å R-free 0.246
7NH5 Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 6 Deposited 2021-02-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–446（445 aa）
Mutation：E114A, E115A, E116A ACT ACETATE ION × 1 UC8 ~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.25 mM Na-acetate, 3.75 mM Na-citrate, 18% v/v PEG 2000 MME, pH 6.5, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10% v/v Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution
Resolution 1.90 Å R-free 0.228
8UVY Structure of AKT1(E17K) with compound 3 Deposited 2023-11-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–446（445 aa）
Mutation：E17K EDO 1,2-ETHANEDIOL × 1 XOO 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde × 1 SO4 SULFATE ION × 6 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；29% PEG3350, 200 mM Li2SO4, 100 mM BisTris Propane pH 8.5, 10% ethylene glycol
Resolution 2.11 Å R-free 0.255
8UW2 Structure of AKT1(E17K) with compound 3 (zinc-free) Deposited 2023-11-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–446（445 aa）
Not recorded EDO 1,2-ETHANEDIOL × 2 XOO 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde × 1 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；19% PEG3350, 200 mM Li2SO4, 100 mM BisTris Propane pH 8.5, 10% ethylene glycol
Resolution 2.20 Å R-free 0.279
8UW7 Structure of AKT1(WT) with compound 3 Deposited 2023-11-06 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–446（445 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) EDO 1,2-ETHANEDIOL × 4 XOO 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；298 K；19% PEG3350, 200 mM Na2SO4, 100 mM BisTris Propane pH 7.2, 10% ethylene glycol
Resolution 1.97 Å R-free 0.265
8UW9 Structure of AKT1(E17K) with compound 4 Deposited 2023-11-06 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–446（445 aa）
Not recorded XQ2 N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide × 1 EDO 1,2-ETHANEDIOL × 3 SO4 SULFATE ION × 4 ZN ZINC ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；15% PEG3350, 200 mM Li2SO4, 100 mM BisTris Propane pH 6.5, 10% ethylene glycol
Resolution 1.90 Å R-free 0.245
9ZBK mTORC2 in complex with Akt1 Deposited 2025-11-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric
Chain E 141–478（338 aa）
Not recorded ZN ZINC ION × 1 A1AID (1M,9M)-1-{4-[4-(prop-2-enoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.60 Å

37 other PDB entries and 41 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name AKT1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 5–341； UniProt 144–480

Glycogen synthase kinase-3 beta

OrganismNot specified

UniProt P49841

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain C； UniProt 3–12 Not recorded RAC-alpha serine/threonine-protein kinase × 1 （P31749） SMH N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions：Under oil；pH 7.8；293 K；8.1mg/ml protein, 0.6mM GSK-3 beta peptide, 5mM Mg-AMPPNP, 10mM DTT, 20% PEG 4K, 10% Isopropanol, 0.1M Hepes, pH 7.8, Under oil, temperature 293K Resolution 2.30 Å R-free 0.250

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 3QKK Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1GNG Glycogen synthase kinase-3 beta (GSK3) complex with FRATtide peptide Deposited 2001-10-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 27–393（367 aa） Fragment：RESIDUES 27-393
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；1.6M AMMONIUM SULPHATE, 0.1M TRIS PH7.5, pH 7.50
Resolution 2.60 Å R-free 0.262
1GNG Glycogen synthase kinase-3 beta (GSK3) complex with FRATtide peptide Deposited 2001-10-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 27–393（367 aa） Fragment：RESIDUES 27-393
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；1.6M AMMONIUM SULPHATE, 0.1M TRIS PH7.5, pH 7.50
Resolution 2.60 Å R-free 0.262
1H8F Glycogen Synthase Kinase 3 beta. Deposited 2001-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 35–386（352 aa）
Chain B 35–386（352 aa）
Not recorded EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；CRYSTAL WERE GROWN BY THE HANGING DROP METHOD. 1UL OF PROTEIN SOLUTION (4MG/ML IN 20MM HEPES-NAOH, 500MM NACL, 2MM MGCL2, 1MM DTT, PH 7.2) WAS MIXED WITH 1UL PRECIPITANT (6% PEG8000, 100MM TRIS-HCL, PH 7.5)
Resolution 2.80 Å R-free 0.256
1I09 STRUCTURE OF GLYCOGEN SYNTHASE KINASE-3 (GSK3B) Deposited 2001-01-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.1；277 K；PEG 3350 Na/K Phosphate DTT, pH 4.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.70 Å R-free 0.274
1I09 STRUCTURE OF GLYCOGEN SYNTHASE KINASE-3 (GSK3B) Deposited 2001-01-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded PO4 PHOSPHATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.1；277 K；PEG 3350 Na/K Phosphate DTT, pH 4.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.70 Å R-free 0.274
1J1B Binary complex structure of human tau protein kinase I with AMPPNP Deposited 2002-12-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；PEG6000, sodium chloride, magnesium chloride, glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 1.80 Å R-free 0.242
1J1C Binary complex structure of human tau protein kinase I with ADP Deposited 2002-12-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded MG MAGNESIUM ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；PEG6000, sodium chloride, magnesium chloride, glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Resolution 2.10 Å R-free 0.242
1O6K Structure of activated form of PKB kinase domain S474D with GSK3 peptide and AMP-PNP Deposited 2002-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：PEPTIDE, RESIDUES 3-12
Not recorded ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；10 MG/ML PROTEIN 20 PEG 4K, 10% ISOPROPONAL, 5 MM DTT, pH 7.50
Resolution 1.70 Å R-free 0.234
1O6L Crystal structure of an activated Akt/protein kinase B (PKB-PIF chimera) ternary complex with AMP-PNP and GSK3 peptide Deposited 2002-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：PEPTIDE, RESIDUES 3-12
Not recorded ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；10 MG/ML PROTEIN, 20% (W/V) POLYETHYLENE, GLYCOL 4000, 10% (V/V) ISOPROPANOL, 0.1 M HEPES (PH 7.5), 5 MM DTT
Resolution 1.60 Å R-free 0.227
1O9U GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH AXIN PEPTIDE Deposited 2002-12-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 35–384（350 aa） Fragment：RESIDUES 35-384
Non-standard monomer：Yes (specific site not provided by mmCIF) ADZ 9-METHYL-9H-PURIN-6-AMINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；CRYSTAL WERE GROWN BY THE HANGING DROP METHOD. 1UL OF PROTEIN SOLUTION (6MG/ML GSK3B AND 0.37MG/ML AXIN PEPTIDE) IN 25MM HEPES-NAOH, 250MM NACL, 1MM DTT, PH 7.0) WAS MIXED WITH 1UL PRECIPITANT (18% PEG4000, 150MM MGCL2, 100MM TRIS- HCL, PH 7.5)
Resolution 2.40 Å R-free 0.260
1PYX GSK-3 Beta complexed with AMP-PNP Deposited 2003-07-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded MG MAGNESIUM ION × 4 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；298 K；PEG 3350 monodisperse, Glycerol, Magnesium Chloride, Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 7.00
Resolution 2.40 Å R-free 0.233
1Q3D GSK-3 Beta complexed with Staurosporine Deposited 2003-07-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–420（419 aa）
Chain B 2–420（419 aa）
Not recorded STU STAUROSPORINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 3350 MONODISPERSE, GLYCEROL, MAGNESIUM CHLORIDE, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.20 Å R-free 0.252
1Q3W GSK-3 Beta complexed with Alsterpaullone Deposited 2003-08-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–420（419 aa）
Chain B 2–420（419 aa）
Not recorded ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 3350 MONODISPERSE, GLYCEROL, MAGNESIUM CHLORIDE, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.30 Å R-free 0.248
1Q41 GSK-3 Beta complexed with Indirubin-3'-monoxime Deposited 2003-08-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–420（419 aa）
Chain B 2–420（419 aa）
Not recorded IXM (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 3350 MONODISPERSE, GLYCEROL, MAGNESIUM CHLORIDE, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.10 Å R-free 0.245
1Q4L GSK-3 Beta complexed with Inhibitor I-5 Deposited 2003-08-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–420（419 aa）
Chain B 2–420（419 aa）
Not recorded 679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；PEG 3350 MONODISPERSE, GLYCEROL, MAGNESIUM CHLORIDE, HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.77 Å R-free 0.251
1Q5K crystal structure of Glycogen synthase kinase 3 in complexed with inhibitor Deposited 2003-08-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 7–420（414 aa）
Chain B 7–420（414 aa）
Not recorded TMU N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.94 Å R-free 0.242
1R0E Glycogen synthase kinase-3 beta in complex with 3-indolyl-4-arylmaleimide inhibitor Deposited 2003-09-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 35–420（386 aa）
Chain B 35–420（386 aa）
Not recorded FLC CITRATE ANION × 2 DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；277 K；PEG3350, ammonium fluoride, pH 7.4, VAPOR DIFFUSION, temperature 277K
Resolution 2.25 Å R-free 0.252
1UV5 GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 6-BROMOINDIRUBIN-3'-OXIME Deposited 2004-01-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 35–384（350 aa）
Not recorded BRW 6-BROMOINDIRUBIN-3'-OXIME × 2 PO4 PHOSPHATE ION × 4 CL CHLORIDE ION × 2 CO COBALT (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；pH 7.50
Resolution 2.80 Å R-free 0.226
2JDO STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE Deposited 2007-01-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：RESIDUES 3-12
Not recorded I5S ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.80 Å R-free 0.210
2JDR STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A-443654 Deposited 2007-01-12 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：RESIDUES 3-12
Not recorded L20 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å R-free 0.252
2JLD Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3 Deposited 2008-09-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded AG1 RUTHENIUM PYRIDOCARBAZOLE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.2；100MM TRIS PH 7.4, 500MM NACL, 12.5% PEG 8000, 1MM MGCL2, 1MM DTT
Resolution 2.35 Å R-free 0.227
2JLD Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3 Deposited 2008-09-08 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded AG1 RUTHENIUM PYRIDOCARBAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.2；100MM TRIS PH 7.4, 500MM NACL, 12.5% PEG 8000, 1MM MGCL2, 1MM DTT
Resolution 2.35 Å R-free 0.227
2JLD Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3 Deposited 2008-09-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Not recorded AG1 RUTHENIUM PYRIDOCARBAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.2；100MM TRIS PH 7.4, 500MM NACL, 12.5% PEG 8000, 1MM MGCL2, 1MM DTT
Resolution 2.35 Å R-free 0.227
2O5K Crystal Structure of GSK3beta in complex with a benzoimidazol inhibitor Deposited 2006-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 29–393（365 aa） Fragment：residues 22-393
Not recorded HBM 2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-AMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M HEPES Na, 0.1M Proline, 20% PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.20 Å R-free 0.309
2OW3 Glycogen synthase kinase-3 beta in complex with bis-(indole)maleimide pyridinophane inhibitor Deposited 2007-02-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–386（352 aa） Fragment：residues 35-386
Non-standard monomer：Yes (specific site not provided by mmCIF) BIM BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 9；PEG2000, BICINE pH9.0
Resolution 2.80 Å R-free 0.295
2OW3 Glycogen synthase kinase-3 beta in complex with bis-(indole)maleimide pyridinophane inhibitor Deposited 2007-02-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 35–386（352 aa） Fragment：residues 35-386
Non-standard monomer：Yes (specific site not provided by mmCIF) BIM BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 9；PEG2000, BICINE pH9.0
Resolution 2.80 Å R-free 0.295
2UW9 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-chloro-phenyl)-4-(4-(1H-pyrazol-4-yl)-phenyl)-piperidine Deposited 2007-03-19 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：RESIDUES 3-12
Not recorded GVP 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å R-free 0.305
2X39 Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB Deposited 2010-01-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：RESIDUES 3-12
Not recorded X39 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 1.93 Å R-free 0.226
2XH5 Structure of 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4- yl)piperidin-4-amine bound to PKB Deposited 2010-06-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：RESIDUES 3-12
Not recorded X37 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.72 Å R-free 0.305
3CQU Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor Deposited 2008-04-03 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：residues 3-12
Not recorded CQU N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.20 Å R-free 0.283
3CQW Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor Deposited 2008-04-03 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：residues 3-12
Not recorded MN MANGANESE (II) ION × 1 CQW 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å R-free 0.257
3DU8 Crystal structure of GSK-3 beta in complex with NMS-869553A Deposited 2008-07-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded 553 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；20% w/v PEG 3350, 100 mM Hepes pH 8.0, 20 mM MgCl2, 10% v/v Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.20 Å R-free 0.246
3DU8 Crystal structure of GSK-3 beta in complex with NMS-869553A Deposited 2008-07-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded 553 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；20% w/v PEG 3350, 100 mM Hepes pH 8.0, 20 mM MgCl2, 10% v/v Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.20 Å R-free 0.246
3E87 Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors Deposited 2008-08-19 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa）
Not recorded G95 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；14% PEG 2KMME, 100 mM Tris pH 8.0 and 10% ethanol diffused in. Seeded., vapor diffusion, temperature 298K
Resolution 2.30 Å R-free 0.246
3E87 Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors Deposited 2008-08-19 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 3–12（10 aa）
Not recorded G95 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；14% PEG 2KMME, 100 mM Tris pH 8.0 and 10% ethanol diffused in. Seeded., vapor diffusion, temperature 298K
Resolution 2.30 Å R-free 0.246
3E88 Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors Deposited 2008-08-19 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa）
Not recorded G96 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；14% PEG 2KMME, 100 mM Tris pH 8.0 and 10% ethanol diffused in. Seeded., vapor diffusion, temperature 298K
Resolution 2.50 Å R-free 0.273
3E88 Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors Deposited 2008-08-19 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 3–12（10 aa）
Not recorded G96 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；14% PEG 2KMME, 100 mM Tris pH 8.0 and 10% ethanol diffused in. Seeded., vapor diffusion, temperature 298K
Resolution 2.50 Å R-free 0.273
3E8D Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors Deposited 2008-08-19 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa）
Not recorded G98 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；14% PEG 2KMME, 100 mM Tris pH 8.0 and 10% ethanol diffused in. Seeded., vapor diffusion, temperature 298K
Resolution 2.70 Å R-free 0.268
3E8D Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors Deposited 2008-08-19 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 3–12（10 aa）
Not recorded G98 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；298 K；14% PEG 2KMME, 100 mM Tris pH 8.0 and 10% ethanol diffused in. Seeded., vapor diffusion, temperature 298K
Resolution 2.70 Å R-free 0.268
3F7Z X-ray Co-Crystal Structure of Glycogen Synthase Kinase 3beta in Complex with an Inhibitor Deposited 2008-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–383（349 aa） Fragment：UNP residues 35-383, Protein kinase domain
Non-standard monomer：Yes (specific site not provided by mmCIF) 34O 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；105 PEG 3350, 0.2M proline, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.40 Å R-free 0.253
3F7Z X-ray Co-Crystal Structure of Glycogen Synthase Kinase 3beta in Complex with an Inhibitor Deposited 2008-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 35–383（349 aa） Fragment：UNP residues 35-383, Protein kinase domain
Non-standard monomer：Yes (specific site not provided by mmCIF) 34O 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；105 PEG 3350, 0.2M proline, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.40 Å R-free 0.253
3F88 glycogen synthase Kinase 3beta inhibitor complex Deposited 2008-11-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–383（349 aa） Fragment：UNP residues 35-383, Protein kinase domain
Non-standard monomer：Yes (specific site not provided by mmCIF) 3HT 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione × 1 2HT 3-methylbenzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10% PEG 3350, 0.2M proline, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.60 Å R-free 0.281
3F88 glycogen synthase Kinase 3beta inhibitor complex Deposited 2008-11-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 35–383（349 aa） Fragment：UNP residues 35-383, Protein kinase domain
Non-standard monomer：Yes (specific site not provided by mmCIF) 3HT 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione × 1 2HT 3-methylbenzonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；10% PEG 3350, 0.2M proline, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.60 Å R-free 0.281
3GB2 GSK3beta inhibitor complex Deposited 2009-02-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 34–383（350 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) G3B 2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10% PEG MME 550, 0.1M HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.40 Å R-free 0.289
3I4B Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor Deposited 2009-07-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 7–420（414 aa）
Chain B 7–420（414 aa）
Not recorded Z48 N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG 3350, 0.2M Potassium fluoride, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.30 Å R-free 0.222
3L1S 3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3 Deposited 2009-12-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 7–420（414 aa）
Not recorded Z92 (4E)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-pyrazol-3-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG3350, 0.2M KF, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.90 Å R-free 0.232
3L1S 3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3 Deposited 2009-12-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 7–420（414 aa）
Not recorded Z92 (4E)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-pyrazol-3-one × 1 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG3350, 0.2M KF, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.90 Å R-free 0.232
3M1S Structure of Ruthenium Half-Sandwich Complex Bound to Glycogen Synthase Kinase 3 Deposited 2010-03-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded DW1 Ruthenium pyridocarbazole × 2 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.2；298 K；100 mM Tris, 10 % PEG 8000, Seeding process, pH 7.2, EVAPORATION, temperature 298K
Resolution 3.13 Å R-free 0.228
3PUP Structure of Glycogen Synthase Kinase 3 beta (GSK3B) in complex with a ruthenium octasporine ligand (OS1) Deposited 2010-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded OS1 Ruthenium octasporine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；100 mM Tris pH 7.4 20 % PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.99 Å R-free 0.249
3PUP Structure of Glycogen Synthase Kinase 3 beta (GSK3B) in complex with a ruthenium octasporine ligand (OS1) Deposited 2010-12-06 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded OS1 Ruthenium octasporine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；100 mM Tris pH 7.4 20 % PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.99 Å R-free 0.249
3PUP Structure of Glycogen Synthase Kinase 3 beta (GSK3B) in complex with a ruthenium octasporine ligand (OS1) Deposited 2010-12-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded OS1 Ruthenium octasporine × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；277 K；100 mM Tris pH 7.4 20 % PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.99 Å R-free 0.249
3Q3B 6-Amino-4-(pyrimidin-4-yl)pyridones: Novel Glycogen Synthase Kinase-3 Inhibitors Deposited 2010-12-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–420（419 aa）
Not recorded 55E 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.70 Å R-free 0.259
3Q3B 6-Amino-4-(pyrimidin-4-yl)pyridones: Novel Glycogen Synthase Kinase-3 Inhibitors Deposited 2010-12-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–420（419 aa）
Not recorded 55E 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.70 Å R-free 0.259
3QKL Spirochromane Akt Inhibitors Deposited 2011-02-01 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa）
Not recorded SMR N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions Under oil；pH 7.8；293 K；9.7mg/ml protein, 0.6mM GSK-3 beta peptide, 1mM Mg-AMPPNP, 10mM DTT, 22% PEG 4K, 10% Isopropanol, 0.1M Hepes, pH 7.8, Under oil, temperature 293K
Resolution 1.90 Å R-free 0.243
3SAY Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142 Deposited 2011-06-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) OFT (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide × 1 MLA MALONIC ACID × 1 FMT FORMIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；296 K；20% PEG3350, 0.1M sodium Hepes pH 7.0, 2% (v/v) Tacsimate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K
Resolution 2.23 Å R-free 0.230
3SAY Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142 Deposited 2011-06-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) OFT (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide × 1 MLA MALONIC ACID × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；296 K；20% PEG3350, 0.1M sodium Hepes pH 7.0, 2% (v/v) Tacsimate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K
Resolution 2.23 Å R-free 0.230
3SD0 Identification of a Glycogen Synthase Kinase-3b Inhibitor that Attenuates Hyperactivity in CLOCK Mutant Mice Deposited 2011-06-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 35–384（350 aa） Fragment：UNP residues 35-384
Chain B 35–384（350 aa） Fragment：UNP residues 35-384
Not recorded TSK 3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.70 Å R-free 0.254
3SD0 Identification of a Glycogen Synthase Kinase-3b Inhibitor that Attenuates Hyperactivity in CLOCK Mutant Mice Deposited 2011-06-08 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–384（350 aa） Fragment：UNP residues 35-384
Not recorded TSK 3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.70 Å R-free 0.254
3SD0 Identification of a Glycogen Synthase Kinase-3b Inhibitor that Attenuates Hyperactivity in CLOCK Mutant Mice Deposited 2011-06-08 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 35–384（350 aa） Fragment：UNP residues 35-384
Not recorded TSK 3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.70 Å R-free 0.254
3ZDI Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Inhibitor 7d Deposited 2012-11-27 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 35–384（350 aa） Fragment：RESIDUES 35-384
Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 1 UGJ 3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 0.1 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES), PH 6.5, 12% (W/V) PEG 20000
Resolution 2.65 Å R-free 0.242
3ZRK Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors Deposited 2011-06-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 23–393（371 aa） Fragment：RESIDUES 23-393
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 GOL GLYCEROL × 2 ZRK 2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 0.2M AMMONIUM SULFATE, 0.1M BISTRIS PH6.5, 30% PEG 3350, 10% GLYCEROL
Resolution 2.37 Å R-free 0.243
3ZRK Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors Deposited 2011-06-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 23–393（371 aa） Fragment：RESIDUES 23-393
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 4 GOL GLYCEROL × 1 ZRK 2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 0.2M AMMONIUM SULFATE, 0.1M BISTRIS PH6.5, 30% PEG 3350, 10% GLYCEROL
Resolution 2.37 Å R-free 0.243
3ZRL Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors Deposited 2011-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 23–393（371 aa） Fragment：RESIDUES 23-393
Chain B 23–393（371 aa） Fragment：RESIDUES 23-393
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 6 GOL GLYCEROL × 3 ZRL 7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.48 Å R-free 0.249
3ZRM Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors Deposited 2011-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 23–393（371 aa） Fragment：RESIDUES 23-393
Chain B 23–393（371 aa） Fragment：RESIDUES 23-393
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 6 GOL GLYCEROL × 2 ZRM 7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.49 Å R-free 0.247
4ACC GSK3b in complex with inhibitor Deposited 2011-12-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded DMS DIMETHYL SULFOXIDE × 3 7YG 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.21 Å R-free 0.219
4ACD GSK3b in complex with inhibitor Deposited 2011-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded GR9 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.60 Å R-free 0.226
4ACG GSK3b in complex with inhibitor Deposited 2011-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded 6LQ 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CARBOXAMIDE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.60 Å R-free 0.225
4ACH GSK3b in complex with inhibitor Deposited 2011-12-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded KDI 3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.60 Å R-free 0.252
4AFJ 5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors Deposited 2012-01-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 27–393（367 aa） Fragment：RESIDUES 27-393
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 3 GOL GLYCEROL × 3 SJJ 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；20 DEGREES CELSIUS USING THE SITTING DRO METHOD 80 UL OF WELL SOLUTION AND 120 OR 100 NL OF PROTEIN AND 60 O 100 NL OF WELL SOLUTION (2 + 1 AND 1 + 1 PROTEIN:WELL RATIO) 30% PEG 3350, 10% GLYCEROL, 0.1 M BISTRIS PH6.5 AND 0.2 M AMMONIUM SULPHATE, CONTAINING 0.1 M COMPOUND (AND 1% DMSO).
Resolution 1.98 Å R-free 0.216
4AFJ 5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors Deposited 2012-01-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 27–393（367 aa） Fragment：RESIDUES 27-393
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 3 GOL GLYCEROL × 4 SJJ 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；20 DEGREES CELSIUS USING THE SITTING DRO METHOD 80 UL OF WELL SOLUTION AND 120 OR 100 NL OF PROTEIN AND 60 O 100 NL OF WELL SOLUTION (2 + 1 AND 1 + 1 PROTEIN:WELL RATIO) 30% PEG 3350, 10% GLYCEROL, 0.1 M BISTRIS PH6.5 AND 0.2 M AMMONIUM SULPHATE, CONTAINING 0.1 M COMPOUND (AND 1% DMSO).
Resolution 1.98 Å R-free 0.216
4B7T Glycogen Synthase Kinase 3 Beta complexed with Axin Peptide and Leucettine L4 Deposited 2012-08-22 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 35–384（350 aa） Fragment：RESIDUES 35-384
Not recorded CWT (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 0.1 M TRIS-HCL, PH 8.0, 0.15 M MGCL2, 15% (W/V) PEG 4000
Resolution 2.77 Å R-free 0.235
4DIT Crystal Structure of GSK3beta in complex with a Imidazopyridine inhibitor Deposited 2012-01-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 27–393（367 aa） Fragment：protein kinase domain, UNP residues 27-393
Non-standard monomer：Yes (specific site not provided by mmCIF) 0KD N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；0.1M Tris pH 8.0, 15% PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.60 Å R-free 0.304
4EKK Akt1 with AMP-PNP Deposited 2012-04-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 3–12（10 aa） Fragment：UNP residues 3-12
Not recorded ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；293 K；20% PEG4K, 100mM Tris-pH7.5, Under Oil, temperature 293K
Resolution 2.80 Å R-free 0.280
4EKK Akt1 with AMP-PNP Deposited 2012-04-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 3–12（10 aa） Fragment：UNP residues 3-12
Not recorded ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；293 K；20% PEG4K, 100mM Tris-pH7.5, Under Oil, temperature 293K
Resolution 2.80 Å R-free 0.280
4IQ6 Gsk-3beta with inhibitor 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine Deposited 2013-01-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded IQ6 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277.15 K；15% Peg 3350, 0.1 M Hepes pH 7.0, 5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
Resolution 3.12 Å R-free 0.227
4IQ6 Gsk-3beta with inhibitor 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine Deposited 2013-01-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded IQ6 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277.15 K；15% Peg 3350, 0.1 M Hepes pH 7.0, 5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
Resolution 3.12 Å R-free 0.227
4J1R Crystal Structure of GSK3b in complex with inhibitor 15R Deposited 2013-02-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 1 I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one × 1 K POTASSIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.2；290 K；20% PEG-3350, 0.2M dipotassium phosphate, pH 9.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
Resolution 2.70 Å R-free 0.193
4J1R Crystal Structure of GSK3b in complex with inhibitor 15R Deposited 2013-02-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 1 I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one × 1 K POTASSIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.2；290 K；20% PEG-3350, 0.2M dipotassium phosphate, pH 9.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
Resolution 2.70 Å R-free 0.193
4J1R Crystal Structure of GSK3b in complex with inhibitor 15R Deposited 2013-02-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 1 I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one × 1 K POTASSIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.2；290 K；20% PEG-3350, 0.2M dipotassium phosphate, pH 9.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
Resolution 2.70 Å R-free 0.193
4J1R Crystal Structure of GSK3b in complex with inhibitor 15R Deposited 2013-02-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 1 I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one × 1 K POTASSIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.2；290 K；20% PEG-3350, 0.2M dipotassium phosphate, pH 9.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
Resolution 2.70 Å R-free 0.193
4J1R Crystal Structure of GSK3b in complex with inhibitor 15R Deposited 2013-02-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 2 I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one × 2 K POTASSIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.2；290 K；20% PEG-3350, 0.2M dipotassium phosphate, pH 9.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
Resolution 2.70 Å R-free 0.193
4J1R Crystal Structure of GSK3b in complex with inhibitor 15R Deposited 2013-02-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–420（420 aa）
Chain D 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 2 I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one × 2 K POTASSIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9.2；290 K；20% PEG-3350, 0.2M dipotassium phosphate, pH 9.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
Resolution 2.70 Å R-free 0.193
4J71 Crystal Structure of GSK3b in complex with inhibitor 1R Deposited 2013-02-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 1JX (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one × 1 SO4 SULFATE ION × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；290 K；20% PEG-3350, 0.2M Na Formate, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
Resolution 2.31 Å R-free 0.234
4J71 Crystal Structure of GSK3b in complex with inhibitor 1R Deposited 2013-02-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 1JX (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.2；290 K；20% PEG-3350, 0.2M Na Formate, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
Resolution 2.31 Å R-free 0.234
4NM0 Crystal structure of peptide inhibitor-free GSK-3/Axin complex Deposited 2013-11-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–383（383 aa） Fragment：Residues 1-383
Not recorded GOL GLYCEROL × 5 MG MAGNESIUM ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions MICRODIALYSIS；pH 7.5；277 K；10% PEG 35,000, 20mM Tris 7.5, 300mM NaCl, 5% glycerol, 20mM MgCl2, 400uM ATP, and 5mM DTT, MICRODIALYSIS, temperature 277K
Resolution 2.50 Å R-free 0.239
4NM3 Crystal structure of GSK-3/Axin complex bound to phosphorylated N-terminal auto-inhibitory pS9 peptide Deposited 2013-11-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–383（383 aa） Fragment：Residues 1-383 with phosphoylated Ser9
Non-standard monomer：Yes (specific site not provided by mmCIF) GOL GLYCEROL × 4 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions MICRODIALYSIS；pH 7.5；277 K；10% PEG 35,000, 20mM Tris 7.5, 300mM NaCl, 5% glycerol, 10mM MgCl2, 200uM ATP, and 5mM DTT, MICRODIALYSIS, temperature 277K
Resolution 2.10 Å R-free 0.242
4PTC Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b Deposited 2014-03-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded 2WE 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4；293 K；GSK-3 was mixed with a 10-fold molar excess of 3 (1 mM final concentration). Crystals were grown at 20 C by vapor diffusion in the presence of 25% PEG 1500 and 0.1M MMT pH 4.0. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting, VAPOR DIFFUSION, temperature 293K
Resolution 2.71 Å R-free 0.281
4PTE Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b Deposited 2014-03-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded 2WF N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；293 K；GSK-3 was mixed with a 10-fold molar excess of 18 (1 mM final concentration). Crystals grown at 20 C by vapor diffusion in the presence of 20% PEG 3350, 0.20M sodium malonate and 0.1M bis-tris pH 6.5. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting, VAPOR DIFFUSION, temperature 293K
Resolution 2.03 Å R-free 0.195
4PTG Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b Deposited 2014-03-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded 2WG 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；GSK-3 was mixed with a 10-fold molar excess of compound (1 mM final concentration). Crystals were grown at 20 C by vapor diffusion in the presence of 22% PEG 3350 and 3.0% w/v methanol. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting., VAPOR DIFFUSION, temperature 293K
Resolution 2.36 Å R-free 0.211
4PTG Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b Deposited 2014-03-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded 2WG 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；GSK-3 was mixed with a 10-fold molar excess of compound (1 mM final concentration). Crystals were grown at 20 C by vapor diffusion in the presence of 22% PEG 3350 and 3.0% w/v methanol. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting., VAPOR DIFFUSION, temperature 293K
Resolution 2.36 Å R-free 0.211
5F94 Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide Deposited 2015-12-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 36–385（350 aa）
Not recorded 3UO 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；Crystals grown in the presence of 25% PEG 1500 and 0.1 M MMT pH 4.0
Resolution 2.51 Å R-free 0.226
5F94 Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide Deposited 2015-12-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 36–385（350 aa）
Not recorded 3UO 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；Crystals grown in the presence of 25% PEG 1500 and 0.1 M MMT pH 4.0
Resolution 2.51 Å R-free 0.226
5F95 Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide Deposited 2015-12-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 36–385（350 aa）
Not recorded 3UP 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；Crystals grown in the presence of 25% PEG 1500 and 0.1 M MMT pH 4.0
Resolution 2.52 Å R-free 0.242
5F95 Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide Deposited 2015-12-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 36–385（350 aa）
Not recorded 3UP 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；Crystals grown in the presence of 25% PEG 1500 and 0.1 M MMT pH 4.0
Resolution 2.52 Å R-free 0.242
5HLN X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH CHIR99021 Deposited 2016-01-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) 65C CHIR99021 × 2 MG MAGNESIUM ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；14% (W/V) PEG 8000, 100 mM MES, pH 6.0 and 100 mM magnesium acetate
Resolution 3.10 Å R-free 0.236
5HLP X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937 Deposited 2016-01-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 65A 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；10% (W/V) PEG 5000 MME, 50 mM citric acid and 50 mM bis-tris propane, pH 5.0, 5 mM TCEP
Resolution 2.45 Å R-free 0.240
5HLP X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937 Deposited 2016-01-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 65A 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；298 K；10% (W/V) PEG 5000 MME, 50 mM citric acid and 50 mM bis-tris propane, pH 5.0, 5 mM TCEP
Resolution 2.45 Å R-free 0.240
5K5N Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor Deposited 2016-05-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 28–384（357 aa） Fragment：residues 28-382
Mutation：V28G Non-standard monomer：Yes (specific site not provided by mmCIF) 6QH 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；Protein storage conditions: 20 mM Tris pH 7.8, 5% (v/v) glycerol, 200 mM NaCl, 1 mM TCEP, 0.5 mM EDTA, 0.5% DMSO, and 0.2 mM PF-4802367, Well solution: 18-23% (w/v) PEG MME 5000, 100-150 mM ammonium sulfate, and 100 mM MES pH 6.5, Crystallization set-up: 0.5 + 0.5 uL drops over a well-solution of 200 uL
Resolution 2.20 Å R-free 0.229
5K5N Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor Deposited 2016-05-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 28–384（357 aa） Fragment：residues 28-382
Mutation：V28G Non-standard monomer：Yes (specific site not provided by mmCIF) 6QH 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；Protein storage conditions: 20 mM Tris pH 7.8, 5% (v/v) glycerol, 200 mM NaCl, 1 mM TCEP, 0.5 mM EDTA, 0.5% DMSO, and 0.2 mM PF-4802367, Well solution: 18-23% (w/v) PEG MME 5000, 100-150 mM ammonium sulfate, and 100 mM MES pH 6.5, Crystallization set-up: 0.5 + 0.5 uL drops over a well-solution of 200 uL
Resolution 2.20 Å R-free 0.229
5KPK Glycogen Synthase Kinase 3 beta Complexed with BRD0209 Deposited 2016-07-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6VK (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；Reservoir: 0.15 M DL-malic acid, pH 7.0, 20% w/v PEG3350
Resolution 2.40 Å R-free 0.224
5KPK Glycogen Synthase Kinase 3 beta Complexed with BRD0209 Deposited 2016-07-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6VK (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；Reservoir: 0.15 M DL-malic acid, pH 7.0, 20% w/v PEG3350
Resolution 2.40 Å R-free 0.224
5KPL Glycogen Synthase Kinase 3 beta Complexed with BRD0705 Deposited 2016-07-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6VL (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；Reservoir: 0.1 M Bis-Tris, pH 6.5, 25% w/v PEG3350
Resolution 2.60 Å R-free 0.244
5KPL Glycogen Synthase Kinase 3 beta Complexed with BRD0705 Deposited 2016-07-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6VL (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；Reservoir: 0.1 M Bis-Tris, pH 6.5, 25% w/v PEG3350
Resolution 2.60 Å R-free 0.244
5KPM Glycogen Synthase Kinase 3 beta Complexed with BRD3731 Deposited 2016-07-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6VM (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；Reservoir: 0.2 M sodium acetate, pH 7.0, 20% w/v PEG3350
Resolution 2.69 Å R-free 0.240
5KPM Glycogen Synthase Kinase 3 beta Complexed with BRD3731 Deposited 2016-07-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6VM (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；Reservoir: 0.2 M sodium acetate, pH 7.0, 20% w/v PEG3350
Resolution 2.69 Å R-free 0.240
5OY4 GSK3beta complex with N-(6-(3,4-dihydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide Deposited 2017-09-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 3 B4K ~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；1.6M AMMONIUM SULPHATE, 0.1M TRIS PH7.5, pH 7.50
Resolution 3.20 Å R-free 0.229
5OY4 GSK3beta complex with N-(6-(3,4-dihydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide Deposited 2017-09-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 1 B4K ~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；1.6M AMMONIUM SULPHATE, 0.1M TRIS PH7.5, pH 7.50
Resolution 3.20 Å R-free 0.229
5T31 Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia Deposited 2016-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Mutation：D133E Non-standard monomer：Yes (specific site not provided by mmCIF) 6VL (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% PEG MME 5,000 and 0.1 M Bis-Tris pH 6.5
Resolution 2.85 Å R-free 0.268
5T31 Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia Deposited 2016-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Mutation：D133E Non-standard monomer：Yes (specific site not provided by mmCIF) 6VL (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；20% PEG MME 5,000 and 0.1 M Bis-Tris pH 6.5
Resolution 2.85 Å R-free 0.268
6B8J Co-structure of human glycogen synthase kinase beta with a selective (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine inhibitor Deposited 2017-10-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) GOL GLYCEROL × 1 65C CHIR99021 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；290 K；7-12% (w:v) PEG 6000 and 5-8% MPD (v:v)
Resolution 2.60 Å R-free 0.247
6GJO Crystal Structure of Glycogen Synthase Kinase-3 beta in Complex with BI-91BS Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 7–420（414 aa）
Not recorded F1B (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.1；277 K；100 mM Tris Acetate pH 8.1, 125 mM NaCl, 15-20% PEG8K
Resolution 2.91 Å R-free 0.237
6GJO Crystal Structure of Glycogen Synthase Kinase-3 beta in Complex with BI-91BS Deposited 2018-05-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 7–420（414 aa）
Not recorded F1B (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.1；277 K；100 mM Tris Acetate pH 8.1, 125 mM NaCl, 15-20% PEG8K
Resolution 2.91 Å R-free 0.237
6GN1 Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 Deposited 2018-05-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 27–393（367 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 1 F4N ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；reservoir 0,1 M HEPES pH 7.0, 22% v/v PEG 8000, 8% ethylenglycol, 5mg/ml GSK3B (in 25 mM TRIS, 250 mM NaCl, 10 % Glycerol, pH 8), 1ul reservoir + 1ul protein solution
Resolution 2.60 Å R-free 0.259
6GN1 Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 Deposited 2018-05-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 27–393（367 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) CL CHLORIDE ION × 1 F4N ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；reservoir 0,1 M HEPES pH 7.0, 22% v/v PEG 8000, 8% ethylenglycol, 5mg/ml GSK3B (in 25 mM TRIS, 250 mM NaCl, 10 % Glycerol, pH 8), 1ul reservoir + 1ul protein solution
Resolution 2.60 Å R-free 0.259
6H0U Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor Deposited 2018-07-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–420（420 aa）
Chain B 1–420（420 aa）
Not recorded FKB (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide × 2 MLI MALONATE ION × 1 GOL GLYCEROL × 3 CL CHLORIDE ION × 2 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；GSK3beta(35-386) aliquots were concentrated to 4.4 mg/ml and used for crystallization trials. GSK3b-inhibitor co-crystals were grown using the sitting drop vapor diffusion technique in 0.2M DL-Malic acid pH 7.0, 20% PEG 3350 as reservoir solution. The protein was previously incubated with 3x molar excess of compound for 3h at 4C. Crystallization drops were prepared from 0.5ul of protein solution and 0.5ul of reservoir, and incubated for 10 days at 20C. Crystals were cryoprotected in 30% Glycerol and frozen in liquid nitrogen prior to data collection.
Resolution 2.30 Å R-free 0.240
6HK3 Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 Deposited 2018-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–384（350 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) G8B 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide × 1 MLI MALONATE ION × 1 GOL GLYCEROL × 3 CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；0.2M potassium fluoride 22% PEG 3350
Resolution 2.35 Å R-free 0.234
6HK3 Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 Deposited 2018-09-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 35–384（350 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) G8B 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide × 1 MLI MALONATE ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；0.2M potassium fluoride 22% PEG 3350
Resolution 2.35 Å R-free 0.234
6HK4 Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 Deposited 2018-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–384（350 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) MLI MALONATE ION × 1 GOL GLYCEROL × 3 DMS DIMETHYL SULFOXIDE × 3 G8E 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2M potassium fluoride 22% PEG 3350
Resolution 2.50 Å R-free 0.249
6HK4 Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 Deposited 2018-09-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 35–384（350 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) MLI MALONATE ION × 1 GOL GLYCEROL × 4 DMS DIMETHYL SULFOXIDE × 3 G8E 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.2M potassium fluoride 22% PEG 3350
Resolution 2.50 Å R-free 0.249
6HK7 Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 Deposited 2018-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 36–382（347 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1 G8N 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；0.2M potassium fluoride 22% PEG 3350
Resolution 3.20 Å R-free 0.286
6TCU Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 Deposited 2019-11-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–386（352 aa） Fragment：KINASE DOMAIN
Non-standard monomer：Yes (specific site not provided by mmCIF) N1Q 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；18% (w/v) PEG8000 0.13 M NaCl 0.1 M Tris Acetate pH 8.0
Resolution 2.14 Å R-free 0.240
6V6L Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one Deposited 2019-12-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) QQA 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one × 1 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；290 K；7-12% (w:v) PEG 6000 and 5-8% MPD (v:v)
Resolution 2.19 Å R-free 0.234
6Y9R Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 Deposited 2020-03-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–384（350 aa） Fragment：KINASE DOMAIN
Non-standard monomer：Yes (specific site not provided by mmCIF) OH8 ~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide × 1 ACT ACETATE ION × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；18 % PEG8000 0.13 M NaCl 0.10 M Tris_Acetat_7.5 5 mM TCEP
Resolution 2.08 Å R-free 0.226
6Y9S Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16 Deposited 2020-03-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–384（350 aa） Fragment：KINASE DOMAIN
Non-standard monomer：Yes (specific site not provided by mmCIF) OHK ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；0.10 M TrisAc pH8.25 26 % PEG 8K 0.13 M NaCl
Resolution 2.03 Å R-free 0.249
6Y9S Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16 Deposited 2020-03-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 35–384（350 aa） Fragment：KINASE DOMAIN
Non-standard monomer：Yes (specific site not provided by mmCIF) OHK ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；277 K；0.10 M TrisAc pH8.25 26 % PEG 8K 0.13 M NaCl
Resolution 2.03 Å R-free 0.249
7B6F GSK3-beta in complex with compound (S)-5c Deposited 2020-12-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 26–383（358 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) SZW 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile × 1 EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；protein solution: 10 mg/ml in buffer 25mM HEPES, pH 7.5, 200mM NaCl, 5% glycerol, 0.5mM TCEP reservoir:12% PEG 8000, 1 mM MgCl2, 0.5M NaCl and 0.1M Tris pH 8.0
Resolution 2.05 Å R-free 0.209
7OY5 Crystal structure of GSK3Beta in complex with ARN25068 Deposited 2021-06-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 35–385（351 aa）
Chain B 35–385（351 aa）
Not recorded 39I ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine × 2 CL CHLORIDE ION × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；15-20%PEG 3350, 50 mM Magnesium chloride, 20 mM Hepes 7.4
Resolution 2.57 Å R-free 0.260
7SXH BIO-8546 bound GSK3beta-axin complex Deposited 2021-11-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 37–383（347 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) D1E (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；0.2M calcium acetate, 0.1M BisTRIS pH 7.0, 5% Glycerol and 17% PEG3350
Resolution 2.09 Å R-free 0.255
7SXJ BIO-2895 (BRD0705) bound GSK3beta-axin complex Deposited 2021-11-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 34–383（350 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 6VL (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2M calcium acetate, 0.1M BisTRIS pH 7.0, 5% Glycerol and 17% PEG3350
Resolution 1.85 Å R-free 0.203
7U2Z Crystal structure of human GSK3B in complex with G12 Deposited 2022-02-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–382（348 aa）
Not recorded L7C (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.21 Å R-free 0.266
7U2Z Crystal structure of human GSK3B in complex with G12 Deposited 2022-02-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 35–382（348 aa）
Not recorded L7C (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.21 Å R-free 0.266
7U31 Crystal structure of human GSK3B in complex with G5 Deposited 2022-02-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 36–385（350 aa）
Not recorded CL CHLORIDE ION × 1 L7I 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.38 Å R-free 0.276
7U31 Crystal structure of human GSK3B in complex with G5 Deposited 2022-02-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 36–385（350 aa）
Not recorded CL CHLORIDE ION × 1 L7I 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.38 Å R-free 0.276
7U33 Crystal structure of human GSK3B in complex with ARN9133 Deposited 2022-02-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–385（351 aa）
Not recorded CL CHLORIDE ION × 1 L7R 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.60 Å R-free 0.264
7U33 Crystal structure of human GSK3B in complex with ARN9133 Deposited 2022-02-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 35–385（351 aa）
Not recorded CL CHLORIDE ION × 1 L7R 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.60 Å R-free 0.264
7U36 Crystal structure of human GSK3B in complex with ARN1484 Deposited 2022-02-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 35–385（351 aa）
Not recorded CL CHLORIDE ION × 1 L7W (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.75 Å R-free 0.275
7U36 Crystal structure of human GSK3B in complex with ARN1484 Deposited 2022-02-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 35–385（351 aa）
Not recorded CL CHLORIDE ION × 1 L7W (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.75 Å R-free 0.275
7Z1F Crystal structure of GSK3b in complex with CX-4945 Deposited 2022-02-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 26–383（358 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 3NG 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid × 1 IMD IMIDAZOLE × 1 YT3 YTTRIUM (III) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293.15 K；1.0 M Sodium acetate trihydrate 0.1 M Imidazole pH 6.5, 10 mM Yttrium (III) chloride
Resolution 3.00 Å R-free 0.249
7Z1F Crystal structure of GSK3b in complex with CX-4945 Deposited 2022-02-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 26–383（358 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) 3NG 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid × 1 YT3 YTTRIUM (III) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293.15 K；1.0 M Sodium acetate trihydrate 0.1 M Imidazole pH 6.5, 10 mM Yttrium (III) chloride
Resolution 3.00 Å R-free 0.249
7Z1G Crystal structure of nonphosphorylated (Tyr216) GSK3b in complex with CX-4945 Deposited 2022-02-24 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 26–383（358 aa）
Not recorded 3NG 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid × 1 MLI MALONATE ION × 5 IMD IMIDAZOLE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293.15 K；1.0 M Sodium acetate trihydrate 0.1 M Imidazole pH 6.5, 0.2 M di-Sodium malonate
Resolution 2.85 Å R-free 0.228
8AUZ Crystal structure of GSK3 beta (GSK3b) in complex with FL291. Deposited 2022-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 26–383（358 aa）
Chain B 26–383（358 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 O9C 8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277.15 K；14% PEG 3350, 0.1 M ammonium sulfate and 0.1 M bis-tris pH 6.0
Resolution 2.66 Å R-free 0.229
8AV1 Crystal structure of GSK3 beta (GSK3b) in complex with CD7. Deposited 2022-08-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 26–383（358 aa）
Chain B 26–383（358 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 7 O9L 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277.15 K；14% PEG 3350, 0.1 M ammonium sulfate and 0.1 M bis-tris pH 6.0
Resolution 2.15 Å R-free 0.210
8DJC CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide Deposited 2022-06-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded UAU (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl
Resolution 2.46 Å R-free 0.242
8DJC CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide Deposited 2022-06-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded UAU (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl
Resolution 2.46 Å R-free 0.242
8DJD CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE Deposited 2022-06-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded U3E 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M HEPES pH 7.0, 20.0 %w/v PEG6K, 0.2 M LiCl
Resolution 2.21 Å R-free 0.222
8DJD CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE Deposited 2022-06-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded U3E 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M HEPES pH 7.0, 20.0 %w/v PEG6K, 0.2 M LiCl
Resolution 2.21 Å R-free 0.222
8DJE CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE Deposited 2022-06-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded U6S (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl
Resolution 2.37 Å R-free 0.227
8DJE CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE Deposited 2022-06-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded U6S (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl
Resolution 2.37 Å R-free 0.227
8FF8 CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 2-[(4-CYANOPHENYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIMIDINE-4-CARBOXAMIDE Deposited 2022-12-08 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–420（420 aa）
Not recorded XV0 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl, 293K
Resolution 2.33 Å R-free 0.217
8FF8 CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 2-[(4-CYANOPHENYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIMIDINE-4-CARBOXAMIDE Deposited 2022-12-08 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–420（420 aa）
Not recorded XV0 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl, 293K
Resolution 2.33 Å R-free 0.217
8QJI Crystal structure of GSK3b in complex with N-(4-(5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl)pyridin-2-yl)cyclopropanecarboxamide inhibitor (TW362) Deposited 2023-09-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 26–383（358 aa）
Non-standard monomer：Yes (specific site not provided by mmCIF) VNG N-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MES, pH 6.5, 12%w/v PEG 20000
Resolution 3.02 Å R-free 0.289
9FR5 Crystal structure of human GSK3B in complex with ARN25697 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–420（419 aa）
Not recorded A1IE8 ~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)furo[3,2-d]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.30 Å R-free 0.235
9FR5 Crystal structure of human GSK3B in complex with ARN25697 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–420（419 aa）
Not recorded A1IE8 ~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)furo[3,2-d]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.30 Å R-free 0.235
9FR6 Crystal structure of human GSK3B in complex with ARN25641 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–420（419 aa）
Not recorded A1IFO 3-[[[4-[(3-cyclopropyl-1~{H}-pyrazol-5-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.30 Å R-free 0.232
9FR6 Crystal structure of human GSK3B in complex with ARN25641 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–420（419 aa）
Not recorded A1IFO 3-[[[4-[(3-cyclopropyl-1~{H}-pyrazol-5-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.30 Å R-free 0.232
9FR7 Crystal structure of human GSK3B in complex with ARN25507 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–420（419 aa）
Not recorded A1IFJ ~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-(phenylmethyl)furo[3,2-d]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.30 Å R-free 0.229
9FR7 Crystal structure of human GSK3B in complex with ARN25507 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–420（419 aa）
Not recorded A1IFJ ~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-(phenylmethyl)furo[3,2-d]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.30 Å R-free 0.229
9FR8 Crystal structure of human GSK3B in complex with ARN25565 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–420（419 aa）
Not recorded A1IE7 ~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.30 Å R-free 0.221
9FR8 Crystal structure of human GSK3B in complex with ARN25565 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–420（419 aa）
Not recorded A1IE7 ~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.30 Å R-free 0.221
9FR9 Crystal structure of human GSK3B in complex with ARN25699 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–420（419 aa）
Not recorded A1IE6 3-[[[4-[(3-cyclobutyl-1~{H}-pyrazol-5-yl)amino]furo[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.55 Å R-free 0.234
9FR9 Crystal structure of human GSK3B in complex with ARN25699 Deposited 2024-06-18 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–420（419 aa）
Not recorded A1IE6 3-[[[4-[(3-cyclobutyl-1~{H}-pyrazol-5-yl)amino]furo[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.55 Å R-free 0.234
9HUK Crystal structure of human GSK3b in complex with ARN24161 Deposited 2024-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–420（419 aa）
Chain B 2–420（419 aa）
Not recorded A1IXL ~{N}-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butyl]-2-oxidanylidene-6-pyridin-3-yl-3~{H}-benzimidazole-1-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.4；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 3.50 Å R-free 0.250
9HUL Crystal structure of human GSK3b in complex with ARN25423 Deposited 2024-12-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–420（419 aa）
Chain B 2–420（419 aa）
Not recorded A1IXM ~{N}-[3-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]propyl]-2-oxidanylidene-6-pyridin-3-yl-3~{H}-benzimidazole-1-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.90 Å R-free 0.244
9HV3 Crystal structure of human GSK3b in complex with ARN25657 Deposited 2024-12-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–420（419 aa）
Chain B 2–420（419 aa）
Not recorded A1IXN 2-oxidanylidene-~{N}-[3-(4-phenylpiperazin-1-yl)propyl]-6-pyridin-3-yl-3~{H}-benzimidazole-1-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；PEG3350, Sodium Chloride, Hepes
Resolution 2.90 Å R-free 0.238
9PE9 GSK3beta in complex with compound 6 Deposited 2025-07-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 29–385（357 aa） Fragment：residues 29-385
Non-standard monomer：Yes (specific site not provided by mmCIF) A1CIF (3R,4R)-4-({(4M)-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-1-(methanesulfonyl)piperidin-3-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294.15 K；Well volume: 100.0 uL Well Ingredients: Buffer: 0.1 M (10.0 uL of stock 1.0 M) bicine (pH 9.00) Precipitant: 14.0 %w/v (35.0 uL of stock 40.0 %w/v) PEG 10000 Plate setup temperature: 21 C Plate incubation temperature: 21 C Drop volume from well: 1.0 uL Drop protein volume: 1.0 uL Protein Formulation Composition: Protein: GSK3B (4.85 mg/mL) (0.12 mM) Compound: PF-6825089 (0.50 mM)
Resolution 2.11 Å R-free 0.247
9PE9 GSK3beta in complex with compound 6 Deposited 2025-07-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 29–385（357 aa） Fragment：residues 29-385
Non-standard monomer：Yes (specific site not provided by mmCIF) A1CIF (3R,4R)-4-({(4M)-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-1-(methanesulfonyl)piperidin-3-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；294.15 K；Well volume: 100.0 uL Well Ingredients: Buffer: 0.1 M (10.0 uL of stock 1.0 M) bicine (pH 9.00) Precipitant: 14.0 %w/v (35.0 uL of stock 40.0 %w/v) PEG 10000 Plate setup temperature: 21 C Plate incubation temperature: 21 C Drop volume from well: 1.0 uL Drop protein volume: 1.0 uL Protein Formulation Composition: Protein: GSK3B (4.85 mg/mL) (0.12 mM) Compound: PF-6825089 (0.50 mM)
Resolution 2.11 Å R-free 0.247
9X2Q GSK3beta complexed with BiS-1 Deposited 2025-10-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 PRO PROLINE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；283 K；0.2M L-proline, 0.1M HEPES-Na pH 7.5, 10% PEG 3350
Resolution 1.68 Å R-free 0.202
9X2Q GSK3beta complexed with BiS-1 Deposited 2025-10-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 PRO PROLINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；283 K；0.2M L-proline, 0.1M HEPES-Na pH 7.5, 10% PEG 3350
Resolution 1.68 Å R-free 0.202
9X2U GSK3beta complexed with BiS-2 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；283 K；0.2M sodium malonate pH 7.0, 20% PEG 3350
Resolution 2.07 Å R-free 0.233
9X2U GSK3beta complexed with BiS-2 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；283 K；0.2M sodium malonate pH 7.0, 20% PEG 3350
Resolution 2.07 Å R-free 0.233
9X2V GSK3beta complexed with BiS-3 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.2M sodium malonate pH 7.0, 20% PEG 3350
Resolution 1.39 Å R-free 0.195
9X2W GSK3beta complexed with BiS-4 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；283 K；5% Tacsimate pH 7.0, 0.1M MES-Na pH 5.3, 15% PEG Smear Broad (Molecular Dimensions), 10% ethylene glycol
Resolution 1.92 Å R-free 0.209
9X2W GSK3beta complexed with BiS-4 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；283 K；5% Tacsimate pH 7.0, 0.1M MES-Na pH 5.3, 15% PEG Smear Broad (Molecular Dimensions), 10% ethylene glycol
Resolution 1.92 Å R-free 0.209
9X2X GSK3beta complexed with BiS-5 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；283 K；0.15M DL-malic acid, 20% PEG 3350
Resolution 1.79 Å R-free 0.207
9X2X GSK3beta complexed with BiS-5 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；283 K；0.15M DL-malic acid, 20% PEG 3350
Resolution 1.79 Å R-free 0.207
9X2Y GSK3beta complexed with BiS-8 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 MLI MALONATE ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.2M sodium malonate pH 7.0, 20% PEG 3350
Resolution 1.96 Å R-free 0.205
9X2Y GSK3beta complexed with BiS-8 Deposited 2025-10-08 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 27–383（357 aa）
Not recorded CL CHLORIDE ION × 1 MLI MALONATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.2M sodium malonate pH 7.0, 20% PEG 3350
Resolution 1.96 Å R-free 0.205

114 other PDB entries and 177 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name GSK3B_HUMAN
Isoform —
PDB entities 2
Chains and sequence ranges Author chain C； PDBConstruct 1–10； UniProt 3–12

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 3qkk

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 3qkk
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2. Structure Basics 2. Structure Basics

Entry ID entry_id3qkk
Deposition date deposition_date2011-02-01
Structure title titleSpirochromane Akt Inhibitors
Keywords keywordsKinase Domain, TRANSFERASE-TRANSFERASE INHIBITOR complex; TRANSFERASE/TRANSFERASE INHIBITOR
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier21.18 Å
Radius of gyration Rg (electron density) rg_electron19.88 Å
Forward intensity I(0) i026098500.00
Molecular weight molecular_weight39702.0 kDa
Excluded volume excluded_volume49886 ų
Envelope volume envelope_volume57645 ų
Hydration-shell volume shell_volume23534 ų
Envelope diameter envelope_diameter67.7 Å
Shell Rg shell_rg27.08 Å
Envelope Rg envelope_rg20.23 Å
Shape Rg shape_rg19.84 Å
Total Rg total_rg20.92 Å
Total atoms total_atoms2793
Residues n_residues336
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax66.0 Å
Rg (real space) rg_real21.05 Å
Rg uncertainty (real space) rg_real_error0.30 Å
I(0) (real space) i0_real2.6100e+07
I(0) uncertainty (real space) i0_real_error3.3630e+05
Rg (reciprocal space) rg_reciprocal21.08 Å
I(0) (reciprocal space) i0_reciprocal26100000.0000
Solution quality estimate total_estimate0.8980
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary26.2 Å
Skewness Skewness skewness0.202
Kurtosis Kurtosis kurtosis-0.388
Angular range angular_range— – 0.3750 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha9270000.0000
Real-space data points n_real_points69
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.903; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.969
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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7. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd3qkka_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.7 — Protein kinases, catalytic subunit

CATH v4.4 (2 domains)

Domain ID domain_id3qkkA01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id3qkkA02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
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8. Citations (1)

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9. Files and Curves (10)