5K0I
 
 | | mpges1 bound to an inhibitor | | Descriptor: | 1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol, GLUTATHIONE, Prostaglandin E synthase, ... | | Authors: | Luz, J.G, Kuklish, S.L. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Characterization of 3,3-dimethyl substituted N-aryl piperidines as potent microsomal prostaglandin E synthase-1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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6SA2
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10) | | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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6SAH
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11) | | Descriptor: | Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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6SA3
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13) | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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6SB8
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7) | | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-19 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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5D1T
 | | Anthrax toxin lethal factor with hydroxamic acid inhibitor | | Descriptor: | Lethal factor, N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide, ZINC ION | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2015-08-04 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
J.Med.Chem., 58, 2015
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6SAJ
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX6 (12) | | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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7A61
 | | Crystal structure of KPC-2 with hydrolyzed faropenem (ring-open form) | | Descriptor: | (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-08-24 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
Eur.J.Med.Chem., 215, 2021
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5D1S
 | | Anthrax toxin lethal factor with hydroxamic acid inhibitor | | Descriptor: | Lethal factor, N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide, ZINC ION | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2015-08-04 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
J.Med.Chem., 58, 2015
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4X48
 | | Crystal structure of GluR2 ligand-binding core | | Descriptor: | GLUTAMIC ACID, Glutamate receptor 2, N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide, ... | | Authors: | Pandit, J. | | Deposit date: | 2014-12-02 | | Release date: | 2015-05-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | The Discovery and Characterization of the alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptor Potentiator N-{(3S,4S)-4-[4-(5-Cyano-2-thienyl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide (PF-04958242).
J.Med.Chem., 58, 2015
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4R5W
 | | Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939 | | Descriptor: | 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | | Deposit date: | 2014-08-22 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
J.Med.Chem., 60, 2017
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5D1U
 | | Anthrax toxin lethal factor with hydroxamic acid inhibitor | | Descriptor: | Lethal factor, N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide, ZINC ION | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2015-08-04 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8503 Å) | | Cite: | Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
J.Med.Chem., 58, 2015
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1UML
 | | Crystal structure of adenosine deaminase complexed with a potent inhibitor FR233624 | | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2003-10-03 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
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8P1V
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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8P1W
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with allosteric compound STL232591 | | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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8P4H
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A | | Descriptor: | 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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4RME
 | | Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with 9cUAB111 and coactivator peptide GRIP-1 | | Descriptor: | (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Xia, G, Muccio, D.D. | | Deposit date: | 2014-10-21 | | Release date: | 2015-09-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
J.Med.Chem., 58, 2015
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6T29
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-08 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.484 Å) | | Cite: | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
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6T28
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-08 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
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5A4E
 | | DYRK1A in complex with methoxy benzothiazole fragment | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-08 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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6T5B
 | | KRasG12C ligand complex | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-15 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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4RMD
 | | Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with 9cUAB110 and coactivator peptide GRIP-1 | | Descriptor: | (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Xia, G, Muccio, D.D. | | Deposit date: | 2014-10-21 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
J.Med.Chem., 58, 2015
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5A4L
 | | DYRK1A IN COMPLEX WITH FLUORO BENZOTHIAZOLE FRAGMENT | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(5-FLUORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-10 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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4RMC
 | | Crystal Structure of human retinoid X receptor alpha-ligand binding domain complex with 9cUAB76 and the coactivator peptide GRIP-1 | | Descriptor: | (3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Xia, G, Muccio, D.D. | | Deposit date: | 2014-10-21 | | Release date: | 2015-09-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
J.Med.Chem., 58, 2015
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5ICM
 | | 17beta-hydroxysteroid dehydrogenase type 14 in complex with a non-steroidal inhibitor | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-02-23 | | Release date: | 2016-07-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
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