8B6M
 
 | | Tankyrase 2 in complex with an inhibitor | | Descriptor: | GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, SULFATE ION, ... | | Authors: | Bosetti, C, Sowa, S.T, Lehtio, L. | | Deposit date: | 2022-09-27 | | Release date: | 2023-10-11 | | Last modified: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Deconstruction of Dual-Site Tankyrase Inhibitors Provides Insights into Binding Energetics and Suggests Critical Hotspots for Ligand Optimization.
J.Med.Chem., 68, 2025
|
|
8Q68
 | | Crystal structure of TEAD1-YBD in complex with irreversible compound SWTX-143 | | Descriptor: | Transcriptional enhancer factor TEF-1, ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide | | Authors: | Ciesielski, F, Spieser, S.A.H, Marchand, A, Gwaltney, S.L. | | Deposit date: | 2023-08-11 | | Release date: | 2023-10-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A Novel Irreversible TEAD Inhibitor, SWTX-143, Blocks Hippo Pathway Transcriptional Output and Causes Tumor Regression in Preclinical Mesothelioma Models.
Mol.Cancer Ther., 23, 2024
|
|
8E90
 | | Inhibition of Human Menin by SNDX-5613 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide, ... | | Authors: | McKeever, B.M, KULKARNI, S, McGeehan, G.M. | | Deposit date: | 2022-08-26 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | MEN1 mutations mediate clinical resistance to menin inhibition.
Nature, 615, 2023
|
|
7OJO
 | | Tankyrase 2 in complex with two small molecule fragments | | Descriptor: | 4-acetamido-~{N}-(2-methoxyphenyl)benzamide, Poly [ADP-ribose] polymerase tankyrase-2, SULFATE ION, ... | | Authors: | Sowa, S.T, Lehtio, L. | | Deposit date: | 2021-05-17 | | Release date: | 2022-06-01 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Deconstruction of Dual-Site Tankyrase Inhibitors Provides Insights into Binding Energetics and Suggests Critical Hotspots for Ligand Optimization.
J.Med.Chem., 68, 2025
|
|
8EB2
 | |
6FZJ
 | | PPAR gamma mutant complex | | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rochel, N. | | Deposit date: | 2018-03-14 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
|
|
6N3L
 | | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | | Descriptor: | N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | | Deposit date: | 2018-11-15 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
|
|
6FZY
 | | PPAR mutant | | Descriptor: | Peroxisome proliferator-activated receptor gamma | | Authors: | Rochel, N. | | Deposit date: | 2018-03-15 | | Release date: | 2019-02-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
|
|
6FZG
 | | PPAR gamma mutant complex | | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, CHLORIDE ION, Peroxisome proliferator-activated receptor gamma | | Authors: | Rochel, N. | | Deposit date: | 2018-03-14 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
|
|
6FZP
 | | PPAR gamma complex. | | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha | | Authors: | Rochel, N, Beji, S. | | Deposit date: | 2018-03-15 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
|
|
6FZF
 | | PPAR mutant complex | | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha | | Authors: | Rochel, N. | | Deposit date: | 2018-03-14 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Nat Commun, 10, 2019
|
|
8IF4
 | | Structure of human alpha-2/delta-1 without mirogabalin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Voltage-dependent calcium channel subunit alpha-2/delta-1 | | Authors: | Kozai, D, Numoto, N, Fujiyoshi, Y. | | Deposit date: | 2023-02-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Recognition Mechanism of a Novel Gabapentinoid Drug, Mirogabalin, for Recombinant Human alpha 2 delta 1, a Voltage-Gated Calcium Channel Subunit.
J.Mol.Biol., 435, 2023
|
|
8IF3
 | | Structure of human alpha-2/delta-1 with mirogabalin | | Descriptor: | 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kozai, D, Numoto, N, Fujiyoshi, Y. | | Deposit date: | 2023-02-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Recognition Mechanism of a Novel Gabapentinoid Drug, Mirogabalin, for Recombinant Human alpha 2 delta 1, a Voltage-Gated Calcium Channel Subunit.
J.Mol.Biol., 435, 2023
|
|
6N3N
 | | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | | Deposit date: | 2018-11-15 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
|
|
6N3O
 | | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide, eIF-2-alpha kinase GCN2 | | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | | Deposit date: | 2018-11-15 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
|
|
1UKQ
 | | Crystal structure of cyclodextrin glucanotransferase complexed with a pseudo-maltotetraose derived from acarbose | | Descriptor: | 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, CALCIUM ION, Cyclomaltodextrin glucanotransferase, ... | | Authors: | Haga, K, Kanai, R, Sakamoto, O, Harata, K, Yamane, K. | | Deposit date: | 2003-09-01 | | Release date: | 2004-02-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Effects of Essential Carbohydrate/Aromatic Stacking Interaction with Tyr100 and Phe259 on Substrate Binding of Cyclodextrin Glycosyltransferase from Alkalophilic Bacillus sp. 1011
J.Biochem.(Tokyo), 134, 2003
|
|
1UKS
 | | Crystal structure of F183L/F259L mutant cyclodextrin glucanotransferase complexed with a pseudo-maltotetraose derived from acarbose | | Descriptor: | 4,6-dideoxy-alpha-D-xylo-hexopyranose-(1-4)-beta-D-galactopyranose, 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, CALCIUM ION, ... | | Authors: | Haga, K, Kanai, R, Sakamoto, O, Harata, K, Yamane, K. | | Deposit date: | 2003-09-01 | | Release date: | 2004-02-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Effects of Essential Carbohydrate/Aromatic Stacking Interaction with Tyr100 and Phe259 on Substrate Binding of Cyclodextrin Glycosyltransferase from Alkalophilic Bacillus sp. 1011
J.Biochem.(Tokyo), 134, 2003
|
|
1UKT
 | | Crystal structure of Y100L mutant cyclodextrin glucanotransferase compexed with an acarbose | | Descriptor: | 4,6-dideoxy-alpha-D-xylo-hexopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-galactopyranose, 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, CALCIUM ION, ... | | Authors: | Haga, K, Kanai, R, Sakamoto, O, Harata, K, Yamane, K. | | Deposit date: | 2003-09-01 | | Release date: | 2004-02-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Effects of Essential Carbohydrate/Aromatic Stacking Interaction with Tyr100 and Phe259 on Substrate Binding of Cyclodextrin Glycosyltransferase from Alkalophilic Bacillus sp. 1011
J.Biochem.(Tokyo), 134, 2003
|
|
5YPX
 | | Crystal structure of calaxin with magnesium | | Descriptor: | Calaxin, MAGNESIUM ION | | Authors: | Shojima, T, Hou, F, Takahashi, Y, Okai, M, Mizuno, K, Inaba, K, Miyakawa, T, Tanokura, M. | | Deposit date: | 2017-11-04 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Crystal structure of a Ca2+-dependent regulator of flagellar motility reveals the open-closed structural transition
Sci Rep, 8, 2018
|
|
6A56
 | | AJLec from the Sea Anemone Anthopleura japonica | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, AJLec, CALCIUM ION, ... | | Authors: | Unno, H, Hatakeyama, T. | | Deposit date: | 2018-06-22 | | Release date: | 2018-07-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Identification, Characterization, and X-ray Crystallographic Analysis of a Novel Type of Lectin AJLec from the Sea Anemone Anthopleura japonica.
Sci Rep, 8, 2018
|
|
9IZG
 | | Cryo-EM structure of LPA1-Gq complex with LPA | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Suzuki, S, Nishikawa, K, Kmegawa, A, Hiroaki, Y, Suzuki, H, Fujiyoshi, Y. | | Deposit date: | 2024-08-01 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-15 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Structural insights into the engagement of lysophosphatidic acid receptor 1 with different G proteins.
J.Struct.Biol., 217, 2024
|
|
5J79
 | | The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex | | Descriptor: | 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION | | Authors: | Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S. | | Deposit date: | 2016-04-06 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
J.Med.Chem., 59, 2016
|
|
5J7B
 | | The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, GSK583 complex | | Descriptor: | 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine, Receptor-interacting serine/threonine-protein kinase 2 | | Authors: | Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S. | | Deposit date: | 2016-04-06 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
J.Med.Chem., 59, 2016
|
|
1WTG
 | | Human Factor Viia-Tissue Factor Complexed with ethylsulfonamide-D-biphenylalanine-Gln-p-aminobenzamidine | | Descriptor: | 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE), CALCIUM ION, Coagulation factor VII, ... | | Authors: | Kadono, S, Sakamoto, S, Kikuchi, Y, Oh-Eda, M, Yabuta, N, Kitazawa, K, Yoshihashi, T, Suzuki, T, Koga, T, Hattori, K, Shiraishi, T, Kodama, M, Haramura, H, Ono, Y, Esaki, T, Sato, H, Watanabe, Y, Itoh, S, Ohta, M, Kozono, T. | | Deposit date: | 2004-11-23 | | Release date: | 2005-11-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel interactions of large P3 moiety and small P4 moiety in the binding of the peptide mimetic factor VIIa inhibitor
Biochem.Biophys.Res.Commun., 326, 2005
|
|
7UJ4
 | | Inhibition of Human Menin by SNDX-5613 | | Descriptor: | 2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide, Isoform 2 of Menin, MAGNESIUM ION | | Authors: | McKeever, B.M, Kulkarni, S, McGeehan, G.M. | | Deposit date: | 2022-03-30 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | MEN1 mutations mediate clinical resistance to menin inhibition.
Nature, 615, 2023
|
|
