6ZND
 
 | | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | | Descriptor: | MAGNESIUM ION, ZINC ION, [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone, ... | | Authors: | Tresadern, G, Leonard, P.M. | | Deposit date: | 2020-07-06 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
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6YLR
 | | Translation initiation factor 4E in complex with bn7GpppG mRNA 5' cap analog | | Descriptor: | Eukaryotic translation initiation factor 4E, bn7GpppG mRNA 5' cap analog | | Authors: | Kubacka, D, Wojcik, R, Baranowski, M.R, Warminski, M, Kowalska, J, Jemielity, J. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1954546 Å) | | Cite: | Novel N7-Arylmethyl Substituted Dinucleotide mRNA 5' cap Analogs: Synthesis and Evaluation as Modulators of Translation.
Pharmaceutics, 13, 2021
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5LGT
 | | Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 15 | | Descriptor: | 4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | Authors: | Mattevi, A, Ciossani, G. | | Deposit date: | 2016-07-08 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
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5LGU
 | | Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 34 | | Descriptor: | 4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | Authors: | Mattevi, A, Ciossani, G. | | Deposit date: | 2016-07-08 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
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8X6R
 | | KRasG12C in complex with inhibitor | | Descriptor: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2023-11-21 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors.
Bioorg.Med.Chem., 98, 2023
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5XA4
 | | Crystal Structure of HasAp with Fe-5,15-Diazaporphyrin | | Descriptor: | 10,20-Diphenyl-5,15-diaza-porphyrin containing FE, Heme acquisition protein HasAp | | Authors: | Shoji, O, Uehara, H, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2017-03-10 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of the Heme Acquisition Protein HasA with Iron(III)-5,15-Diphenylporphyrin and Derivatives Thereof as an Artificial Prosthetic Group
Angew. Chem. Int. Ed. Engl., 56, 2017
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3UBD
 | | Structure of N-terminal domain of RSK2 kinase in complex with flavonoid glycoside SL0101 | | Descriptor: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside, Ribosomal protein S6 kinase alpha-3 | | Authors: | Utepbergenov, D, Derewenda, U, Derewenda, Z.S. | | Deposit date: | 2011-10-24 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Insights into the Inhibition of the p90 Ribosomal S6 Kinase (RSK) by the Flavonol Glycoside SL0101 from the 1.5 A Crystal Structure of the N-Terminal Domain of RSK2 with Bound Inhibitor.
Biochemistry, 51, 2012
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4O8Z
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9BRE
 | | Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL019-21 | | Descriptor: | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide, G protein-coupled receptor kinase 5 | | Authors: | Chen, Y, Tesmer, J.J.G. | | Deposit date: | 2024-05-11 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, synthesis, and X-ray structural studies of a series of highly potent, selective, and drug-like G protein-coupled receptor kinase 5 inhibitors.
Eur.J.Med.Chem., 282, 2025
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9BRJ
 | | Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL093-22 | | Descriptor: | (4S)-N-{5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-2,7-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide, G protein-coupled receptor kinase 5 | | Authors: | Chen, Y, Tesmer, J.J.G. | | Deposit date: | 2024-05-11 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, synthesis, and X-ray structural studies of a series of highly potent, selective, and drug-like G protein-coupled receptor kinase 5 inhibitors.
Eur.J.Med.Chem., 282, 2025
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9BRG
 | | Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL055-22 | | Descriptor: | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-2-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide, G protein-coupled receptor kinase 5 | | Authors: | Chen, Y, Tesmer, J.J.G. | | Deposit date: | 2024-05-11 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design, synthesis, and X-ray structural studies of a series of highly potent, selective, and drug-like G protein-coupled receptor kinase 5 inhibitors.
Eur.J.Med.Chem., 282, 2025
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9BRH
 | | Crystal Structure of Human G Protein-Coupled Receptor Kinase 5 in Complex with GRL056-21 | | Descriptor: | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide, G protein-coupled receptor kinase 5 | | Authors: | Chen, Y, Tesmer, J.J.G. | | Deposit date: | 2024-05-11 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (3.69 Å) | | Cite: | Design, synthesis, and X-ray structural studies of a series of highly potent, selective, and drug-like G protein-coupled receptor kinase 5 inhibitors.
Eur.J.Med.Chem., 282, 2025
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8PP8
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-scyllo-inositol 1,2,4-trisphosphate/AMP-PNP/Mn | | Descriptor: | Inositol-trisphosphate 3-kinase A, L-scyllo-inositol 1,2,4-trisphosphate, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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5HZ5
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11BG
 | | A POTENTIAL ALLOSTERIC SUBSITE GENERATED BY DOMAIN SWAPPING IN BOVINE SEMINAL RIBONUCLEASE | | Descriptor: | PROTEIN (BOVINE SEMINAL RIBONUCLEASE), SULFATE ION, URIDYLYL-2'-5'-PHOSPHO-GUANOSINE | | Authors: | Vitagliano, L, Adinolfi, S, Sica, F, Merlino, A, Zagari, A, Mazzarella, L. | | Deposit date: | 1999-03-11 | | Release date: | 1999-11-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A potential allosteric subsite generated by domain swapping in bovine seminal ribonuclease.
J.Mol.Biol., 293, 1999
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8E9F
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4Y73
 | | Crystal structure of IRAK4 kinase domain with inhibitor | | Descriptor: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Lesburg, C.A. | | Deposit date: | 2015-02-13 | | Release date: | 2015-05-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4.
Acs Med.Chem.Lett., 6, 2015
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8YYA
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6YLT
 | | Translation initiation factor 4E in complex with 3-MeBn7GpppG mRNA 5' cap analog | | Descriptor: | Eukaryotic translation initiation factor 4E, [[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate | | Authors: | Kubacka, D, Wojcik, R, Baranowski, M.R, Kowalska, J, Jemielity, J. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Novel N7-Arylmethyl Substituted Dinucleotide mRNA 5' cap Analogs: Synthesis and Evaluation as Modulators of Translation.
Pharmaceutics, 13, 2021
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8QYT
 | | Human Pyridoxine-5'-phosphate oxidase in complex with PLP | | Descriptor: | BETA-MERCAPTOETHANOL, FLAVIN MONONUCLEOTIDE, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Antonelli, L, Ilari, A, Fiorillo, A. | | Deposit date: | 2023-10-26 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Identification of the pyridoxal 5'-phosphate allosteric site in human pyridox(am)ine 5'-phosphate oxidase.
Protein Sci., 33, 2024
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3MNA
 | | The crystal structure of human carbonic anhydrase Ii in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-21 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
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1ABB
 | | CONTROL OF PHOSPHORYLASE B CONFORMATION BY A MODIFIED COFACTOR: CRYSTALLOGRAPHIC STUDIES ON R-STATE GLYCOGEN PHOSPHORYLASE RECONSTITUTED WITH PYRIDOXAL 5'-DIPHOSPHATE | | Descriptor: | GLYCOGEN PHOSPHORYLASE B, INOSINIC ACID, PYRIDOXAL-5'-DIPHOSPHATE, ... | | Authors: | Leonidas, D.D, Oikonomakos, N.G, Papageorgiou, A.C, Acharya, K.R, Barford, D, Johnson, L.N. | | Deposit date: | 1992-04-09 | | Release date: | 1993-10-31 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Control of phosphorylase b conformation by a modified cofactor: crystallographic studies on R-state glycogen phosphorylase reconstituted with pyridoxal 5'-diphosphate.
Protein Sci., 1, 1992
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8XZ7
 | | FGFR1 kinase domain with a covalent inhibitor 10h | | Descriptor: | 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Chen, X.J, Chen, Y.H. | | Deposit date: | 2024-01-20 | | Release date: | 2024-06-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors.
Eur.J.Med.Chem., 275, 2024
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6CR2
 | | Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | | Descriptor: | 14-alpha sterol demethylase Cyp51B, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2018-03-16 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Sterol 14 alpha-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis.
J. Med. Chem., 61, 2018
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7A49
 | | Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 6-bromo-5-chloro-1H-triazolo[4,5-b]pyridine | | Descriptor: | 6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | | Deposit date: | 2020-08-19 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase.
Bioorg.Chem., 106, 2021
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