6PO8
 
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile | | Descriptor: | 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POT
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-5-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PO7
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PNE
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POB
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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4YE3
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 with Inhibitor GRL-4410A | | Descriptor: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-02-23 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015
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4YHQ
 | | Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A | | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-02-27 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015
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7N4N
 | | BACE-2 in complex with ligand 36 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-04 | | Release date: | 2021-10-06 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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7R9C
 | | Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ... | | Authors: | Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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4ZZY
 | | Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2 | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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4AYV
 | | Human thrombin - inhibitor complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', SODIUM ION, ... | | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | | Deposit date: | 2012-06-22 | | Release date: | 2012-08-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
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4AZ2
 | | Human thrombin - inhibitor complex | | Descriptor: | (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', ... | | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | | Deposit date: | 2012-06-22 | | Release date: | 2012-08-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
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4AYY
 | | Human thrombin - inhibitor complex | | Descriptor: | (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', ... | | Authors: | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | | Deposit date: | 2012-06-22 | | Release date: | 2012-08-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
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5AWB
 | | Crystal structure of human TLR8 in complex with N1-3-aminomethylbenzyl (meta-amine) | | Descriptor: | 1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tanji, H, Ohto, U, Shimizu, T. | | Deposit date: | 2015-07-03 | | Release date: | 2015-09-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Human TLR8-Specific Agonists with Augmented Potency and Adjuvanticity.
J.Med.Chem., 58, 2015
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5AWD
 | | Crystal structure of human TLR8 in complex with N1-4-aminomethylbenzyl (IMDQ) | | Descriptor: | 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tanji, H, Ohto, U, Shimizu, T. | | Deposit date: | 2015-07-03 | | Release date: | 2015-09-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based Design of Human TLR8-Specific Agonists with Augmented Potency and Adjuvanticity.
J.Med.Chem., 58, 2015
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5CJF
 | | The crystal structure of the human carbonic anhydrase XIV in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor. | | Descriptor: | 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 14, GLYCEROL, ... | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2015-07-14 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors.
J.Med.Chem., 58, 2015
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4YFN
 | | Escherichia coli RNA polymerase in complex with squaramide compound 14 (N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide) | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Molodtsov, V, Fleming, P.R, Eyermann, C.J, Ferguson, A.D, Foulk, M.A, McKinney, D.C, Masse, C.E, Buurman, E.T, Murakami, K.S. | | Deposit date: | 2015-02-25 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.817 Å) | | Cite: | X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
J.Med.Chem., 58, 2015
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7K41
 | | Bacterial O-GlcNAcase (OGA) with compound | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | | Authors: | Lane, W, Tjhen, R, Snell, G, Sang, B. | | Deposit date: | 2020-09-14 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
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7JVN
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8VKA
 | | Crystal structure of Plasmodium vivax glycylpeptide N-tetradecanoyltransferase (N-myristoyltransferase, NMT) bound to myristoyl-CoA and inhibitor 9c | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Fenwick, M.K, Staker, B.L, Phan, I.Q, Early, J, Myler, P.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2024-01-08 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Exploring Subsite Selectivity within Plasmodium vivax N -Myristoyltransferase Using Pyrazole-Derived Inhibitors.
J.Med.Chem., 67, 2024
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8VKB
 | | Crystal structure of Plasmodium vivax glycylpeptide N-tetradecanoyltransferase (N-myristoyltransferase, NMT) bound to myristoyl-CoA and inhibitor 10b | | Descriptor: | CHLORIDE ION, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, ... | | Authors: | Fenwick, M.K, Staker, B.L, Phan, I.Q, Early, J, Myler, P.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2024-01-08 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Exploring Subsite Selectivity within Plasmodium vivax N -Myristoyltransferase Using Pyrazole-Derived Inhibitors.
J.Med.Chem., 67, 2024
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4YFK
 | | Escherichia coli RNA polymerase in complex with squaramide compound 8. | | Descriptor: | 3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Molodtsov, V, Fleming, P.R, Eyermann, C.J, Ferguson, A.D, Foulk, M.A, McKinney, D.C, Masse, C.E, Buurman, E.T, Murakami, K.S. | | Deposit date: | 2015-02-25 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.571 Å) | | Cite: | X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
J.Med.Chem., 58, 2015
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7JVM
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5BS4
 | | HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative) | | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-06-01 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies.
J.Med.Chem., 58, 2015
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5BRY
 | | HIV-1 wild Type protease with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-06-01 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies.
J.Med.Chem., 58, 2015
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