4UCO
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![BU of 4uco by Molmil](/molmil-images/mine/4uco) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UCR
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![BU of 4ucr by Molmil](/molmil-images/mine/4ucr) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxy-2-methylquinoline-6-carboxamide, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UCS
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![BU of 4ucs by Molmil](/molmil-images/mine/4ucs) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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6HGN
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![BU of 6hgn by Molmil](/molmil-images/mine/6hgn) | |
6L38
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![BU of 6l38 by Molmil](/molmil-images/mine/6l38) | X-ray structure of human PPARalpha ligand binding domain-GW9662-gemfibrozil co-crystals obtained by delipidation and co-crystallization | Descriptor: | 2-chloro-5-nitro-N-phenylbenzamide, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2019-10-09 | Release date: | 2020-11-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.761 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6AVI
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![BU of 6avi by Molmil](/molmil-images/mine/6avi) | |
1AED
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![BU of 1aed by Molmil](/molmil-images/mine/1aed) | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (3,4-DIMETHYLTHIAZOLE) | Descriptor: | 3,4-DIMETHYLTHIAZOLIUM ION, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-24 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein. J.Mol.Biol., 315, 2002
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6LXA
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![BU of 6lxa by Molmil](/molmil-images/mine/6lxa) | X-ray structure of human PPARalpha ligand binding domain-eicosapentaenoic acid (EPA) co-crystals obtained by delipidation and cross-seeding | Descriptor: | 5,8,11,14,17-EICOSAPENTAENOIC ACID, GLYCEROL, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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5BRY
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![BU of 5bry by Molmil](/molmil-images/mine/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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2JOC
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![BU of 2joc by Molmil](/molmil-images/mine/2joc) | Mouse Itch 3rd domain phosphorylated in T30 | Descriptor: | Itchy E3 ubiquitin protein ligase | Authors: | Macias, M.J, Shaw, A.Z, Martin-Malpartida, P, Morales, B, Ruiz, L, Ramirez-Espain, X, Yraola, F, Royo, M. | Deposit date: | 2007-03-06 | Release date: | 2007-04-17 | Last modified: | 2023-12-20 | Method: | SOLUTION NMR | Cite: | NMR Structural Studies of the ItchWW3 Domain Reveal that Phosphorylation at T30 Inhibits the Interaction with PPxY-Containing Ligands Structure, 15, 2007
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6LX8
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![BU of 6lx8 by Molmil](/molmil-images/mine/6lx8) | X-ray structure of human PPARalpha ligand binding domain-oleic acid co-crystals obtained by delipidation and cross-seeding | Descriptor: | GLYCEROL, OLEIC ACID, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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226L
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![BU of 226l by Molmil](/molmil-images/mine/226l) | GENERATING LIGAND BINDING SITES IN T4 LYSOZYME USING DEFICIENCY-CREATING SUBSTITUTIONS | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, T4 LYSOZYME | Authors: | Baldwin, E.P, Baase, W.A, Zhang, X.-J, Feher, V, Matthews, B.W. | Deposit date: | 1997-06-25 | Release date: | 1998-03-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Generation of ligand binding sites in T4 lysozyme by deficiency-creating substitutions. J.Mol.Biol., 277, 1998
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6LX6
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![BU of 6lx6 by Molmil](/molmil-images/mine/6lx6) | X-ray structure of human PPARalpha ligand binding domain-palmitic acid co-crystals obtained by delipidation and cross-seeding | Descriptor: | GLYCEROL, PALMITIC ACID, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6LXB
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![BU of 6lxb by Molmil](/molmil-images/mine/6lxb) | X-ray structure of human PPARalpha ligand binding domain-saroglitazar co-crystals obtained by soaking | Descriptor: | (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Honda, A, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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223L
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![BU of 223l by Molmil](/molmil-images/mine/223l) | GENERATING LIGAND BINDING SITES IN T4 LYSOZYME USING DEFICIENCY-CREATING SUBSTITUTIONS | Descriptor: | BENZENE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Baldwin, E.P, Baase, W.A, Zhang, X.-J, Feher, V, Matthews, B.W. | Deposit date: | 1997-06-25 | Release date: | 1998-03-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Generation of ligand binding sites in T4 lysozyme by deficiency-creating substitutions. J.Mol.Biol., 277, 1998
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6LX4
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![BU of 6lx4 by Molmil](/molmil-images/mine/6lx4) | X-ray structure of human PPARalpha ligand binding domain-fenofibric acid co-crystals obtained by delipidation and co-crystallization | Descriptor: | 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6LX9
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![BU of 6lx9 by Molmil](/molmil-images/mine/6lx9) | X-ray structure of human PPARalpha ligand binding domain-arachidonic acid co-crystals obtained by delipidation and cross-seeding | Descriptor: | ARACHIDONIC ACID, GLYCEROL, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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5BS4
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![BU of 5bs4 by Molmil](/molmil-images/mine/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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2JU8
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![BU of 2ju8 by Molmil](/molmil-images/mine/2ju8) | Solution-State Structures of Oleate-Liganded LFABP, Major Form of 1:2 Protein-Ligand Complex | Descriptor: | Fatty acid-binding protein, liver, OLEIC ACID | Authors: | He, Y, Yang, X, Wang, H, Estephan, R, Francis, F, Kodukula, S, Storch, J, Stark, R.E. | Deposit date: | 2007-08-15 | Release date: | 2007-11-20 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution-State Molecular Structure of Apo and Oleate-Liganded Liver Fatty Acid-Binding Protein Biochemistry, 46, 2007
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6LX5
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![BU of 6lx5 by Molmil](/molmil-images/mine/6lx5) | X-ray structure of human PPARalpha ligand binding domain-ciprofibrate co-crystals obtained by delipidation and co-crystallization | Descriptor: | 2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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1NAX
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![BU of 1nax by Molmil](/molmil-images/mine/1nax) | Thyroid receptor beta1 in complex with a beta-selective ligand | Descriptor: | Thyroid hormone receptor beta-1, {3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}ACETIC ACID | Authors: | Ye, L, Li, Y.L, Mellstrom, K, Mellin, C, Bladh, L.G, Koehler, K, Garg, N, Garcia Collazo, A.M, Litten, C, Husman, B, Persson, K, Ljunggren, J, Grover, G, Sleph, P.G, George, R, Malm, J. | Deposit date: | 2002-11-29 | Release date: | 2003-06-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Thyroid receptor ligands. 1. Agonist ligands selective for the thyroid receptor beta1. J.Med.Chem., 46, 2003
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6LX7
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![BU of 6lx7 by Molmil](/molmil-images/mine/6lx7) | X-ray structure of human PPARalpha ligand binding domain-stearic acid co-crystals obtained by delipidation and cross-seeding | Descriptor: | GLYCEROL, Peroxisome proliferator-activated receptor alpha, STEARIC ACID | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6LXC
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![BU of 6lxc by Molmil](/molmil-images/mine/6lxc) | X-ray structure of human PPARalpha ligand binding domain-saroglitazar co-crystals obtained by delipidation and cross-seeding | Descriptor: | (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Honda, A, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-02-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6KB8
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![BU of 6kb8 by Molmil](/molmil-images/mine/6kb8) | X-ray structure of human PPARalpha ligand binding domain-GW7647 co-crystals obtained by cross-seeding | Descriptor: | 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Suda, K, Saito, K, Oyama, T, Ishii, I. | Deposit date: | 2019-06-24 | Release date: | 2020-11-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6KB7
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![BU of 6kb7 by Molmil](/molmil-images/mine/6kb7) | X-ray structure of human PPARalpha ligand binding domain-Wy14643 co-crystals obtained by delipidation and cross-seeding | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | Deposit date: | 2019-06-24 | Release date: | 2020-11-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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