7ZGK
 
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7ZGJ
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6FOP
 | | Glycoside hydrolase family 81 from Clostridium thermocellum (CtLam81A), Mutant E515A | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Correia, M.A.S.C, Carvalho, A.L. | | Deposit date: | 2018-02-08 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Novel insights into the degradation of beta-1,3-glucans by the cellulosome of Clostridium thermocellum revealed by structure and function studies of a family 81 glycoside hydrolase.
Int.J.Biol.Macromol., 117, 2018
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4BUL
 | | Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases | | Descriptor: | (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one, 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP *CP*GP*CP*AP*C)-3', 5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*TP*AP*CP*CP*TP *AP*CP*GP*GP*CP*T)-3', ... | | Authors: | Miles, T.J, Hennessy, A.J, Bax, B, Brooks, G, Brown, B.S, Brown, P, Cailleau, N, Chen, D, Dabbs, S, Davies, D.T, Esken, J.M, Giordano, I, Hoover, J.L, Huang, J, Jones, G.E, Sukmar, S.K.K, Spitzfaden, C, Markwell, R.E, Minthorn, E.A, Rittenhouse, S, Gwynn, M.N, Pearson, N.D. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Hydroxyl Tricyclics (E.G., Gsk966587) as Potent Inhibitors of Bacterial Type Iia Topoisomerases.
Bioorg.Med.Chem.Lett., 23, 2013
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7OE8
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | | Descriptor: | (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-02 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.301 Å) | | Cite: | Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.
J.Med.Chem., 64, 2021
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7OE9
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | | Descriptor: | (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-02 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.
J.Med.Chem., 64, 2021
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7P6V
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3ag | | Descriptor: | Bromodomain-containing protein 4, ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate | | Authors: | Chung, C. | | Deposit date: | 2021-07-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics.
Chemistry, 27, 2021
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7P6Y
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 5ef | | Descriptor: | 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2021-07-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics.
Chemistry, 27, 2021
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7P6W
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3bg | | Descriptor: | Bromodomain-containing protein 4, ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate | | Authors: | Chung, C. | | Deposit date: | 2021-07-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics.
Chemistry, 27, 2021
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7P4S
 | | BROMODOMAIN OF HUMAN TAF1 (2) WITH naphthyridinone compound | | Descriptor: | 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one, Isoform 2a of Transcription initiation factor TFIID subunit 1 | | Authors: | Chung, C. | | Deposit date: | 2021-07-13 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Optimization of Naphthyridones into Selective TATA-Binding Protein Associated Factor 1 (TAF1) Bromodomain Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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2QBQ
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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2QBP
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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2QBS
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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8PX2
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8PXA
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8PX8
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6YB4
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6Z7M
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide | | Descriptor: | (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2020-05-31 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 63, 2020
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6Z7L
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with GSK789 | | Descriptor: | (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2020-05-31 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.624 Å) | | Cite: | GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 63, 2020
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6T6R
 | | Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | | Descriptor: | (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-ETHANEDIOL, D-MALATE, ... | | Authors: | Rowland, P. | | Deposit date: | 2019-10-18 | | Release date: | 2020-03-18 | | Last modified: | 2020-04-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Targeting the Regulatory Site of ER Aminopeptidase 1 Leads to the Discovery of a Natural Product Modulator of Antigen Presentation.
J.Med.Chem., 63, 2020
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6ZTC
 | | CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION. | | Descriptor: | 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one, GLUTATHIONE, GLYCEROL, ... | | Authors: | Somers, D.O. | | Deposit date: | 2020-07-17 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
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2Q1B
 | | Carbonic Anhydrase II in Complex with Saccharin | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Klebe, G, Heine, A, Koehler, K. | | Deposit date: | 2007-05-24 | | Release date: | 2007-09-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
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2Q38
 | | Carbonic Anhydrase II in complex with Saccharin at 1.95 Angstrom | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Schulze Wischeler, J, Heine, A, Klebe, G. | | Deposit date: | 2007-05-30 | | Release date: | 2007-10-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
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2QBR
 | | Crystal structure of ptp1b-inhibitor complex | | Descriptor: | 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W. | | Deposit date: | 2007-06-18 | | Release date: | 2008-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
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7JR6
 | | H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors | | Descriptor: | 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | Authors: | Nolte, R.T, Somers, D.O, Gampe, R.T. | | Deposit date: | 2020-08-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
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