PDB: 160289 resultsInfo pagesStatus searchChemie searchBIRD

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6G9D	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G8X	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 4-chloranyl-1~{H}-indazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9N	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-11 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6GE0	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... Authors: O'Reilly, M. Deposit date: 2018-04-25 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.82 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G91	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9K	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-11 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.94 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
5WBZ	Structure of human Ketohexokinase complexed with hits from fragment screening Descriptor: 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... Authors: Pandit, J. Deposit date: 2017-06-29 Release date: 2017-09-13 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
5WBO	Structure of human Ketohexokinase complexed with hits from fragment screening Descriptor: 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ... Authors: Pandit, J. Deposit date: 2017-06-29 Release date: 2017-09-13 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
6G9M	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-11 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6GDM	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: (3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... Authors: O'Reilly, M. Deposit date: 2018-04-24 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.91 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G97	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9H	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.73 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G93	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.67 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9J	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
5MAR	Structure of human SIRT2 in complex with 1,2,4-Oxadiazole inhibitor and ADP ribose. Descriptor: 1,2-ETHANEDIOL, 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol, ACETATE ION, ... Authors: Moniot, S, Steegborn, C. Deposit date: 2016-11-04 Release date: 2017-03-15 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Development of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity. J. Med. Chem., 60, 2017
5XPN	Crystal structure of VDR-LBD complexed with 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 Descriptor: (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, ... Authors: Kato, A, Itoh, T, Yamamoto, K. Deposit date: 2017-06-03 Release date: 2018-07-11 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (1.96 Å) Cite: Vitamin D Analogues with a p-Hydroxyphenyl Group at the C25 Position: Crystal Structure of Vitamin D Receptor Ligand-Binding Domain Complexed with the Ligand Explains the Mechanism Underlying Full Antagonistic Action J. Med. Chem., 60, 2017
2YLR	SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: COMPLEX WITH NADP Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHENYLACETONE MONOOXYGENASE Authors: Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. Deposit date: 2011-06-06 Release date: 2011-06-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.26 Å) Cite: Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
2YLT	SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: COMPLEX WITH NADP and MES Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. Deposit date: 2011-06-06 Release date: 2011-06-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.65 Å) Cite: Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
2YLX	SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: Asp66Ala MUTANT IN COMPLEX WITH NADP AND MES Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. Deposit date: 2011-06-06 Release date: 2011-06-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
2YM1	SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: Arg337Lys MUTANT IN COMPLEX WITH NADP Descriptor: DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. Deposit date: 2011-06-06 Release date: 2011-06-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.28 Å) Cite: Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
1EBG	CHELATION OF SER 39 TO MG2+ LATCHES A GATE AT THE ACTIVE SITE OF ENOLASE: STRUCTURE OF THE BIS(MG2+) COMPLEX OF YEAST ENOLASE AND THE INTERMEDIATE ANALOG PHOSPHONOACETOHYDROXAMATE AT 2.1 ANGSTROMS RESOLUTION Descriptor: ENOLASE, MAGNESIUM ION, PHOSPHONOACETOHYDROXAMIC ACID Authors: Wedekind, J.E, Reed, G.H, Rayment, I. Deposit date: 1994-04-27 Release date: 1995-04-27 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Chelation of serine 39 to Mg2+ latches a gate at the active site of enolase: structure of the bis(Mg2+) complex of yeast enolase and the intermediate analog phosphonoacetohydroxamate at 2.1-A resolution. Biochemistry, 33, 1994
2YLS	SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: REDUCED ENZYME BOUND TO NADP Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHENYLACETONE MONOOXYGENASE Authors: Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. Deposit date: 2011-06-06 Release date: 2011-06-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.26 Å) Cite: Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
2YM2	SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: Arg337Lys MUTANT REDUCED STATE WITH NADP Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHENYLACETONE MONOOXYGENASE Authors: Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. Deposit date: 2011-06-06 Release date: 2011-06-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
5IV0	Crystal structure of Eis from Mycobacterium tuberculosis in complex with sulfonamide inhibitor 39 and coenzyme A Descriptor: CHLORIDE ION, COENZYME A, Enhanced intracellular survival protein, ... Authors: Gajadeera, C.S, Hou, C, Garneau-Tsodikova, S, Tsodikov, O.V. Deposit date: 2016-03-18 Release date: 2017-01-11 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Sulfonamide-Based Inhibitors of Aminoglycoside Acetyltransferase Eis Abolish Resistance to Kanamycin in Mycobacterium tuberculosis. J. Med. Chem., 59, 2016
5MQY	CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile Descriptor: 1,2-ETHANEDIOL, 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile, Cathepsin L1 Authors: Kuglstatter, A, Stihle, M, Benz, J. Deposit date: 2016-12-21 Release date: 2017-03-22 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.13 Å) Cite: Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. J. Med. Chem., 60, 2017

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