5A28
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![BU of 5a28 by Molmil](/molmil-images/mine/5a28) | Leishmania major N-myristoyltransferase in complex with a chlorophenyl 1,3,4-oxadiazole inhibitor. | Descriptor: | 4-(4-chloro-2-{5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}phenoxy)piperidine, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | Authors: | Rackham, M.D, Yu, Z, Brannigan, J.A, Heal, W.P, Paape, D, Barker, K.V, Wilkinson, A.J, Smith, D.F, Tate, E.W, Leatherbarrow, R.J. | Deposit date: | 2015-05-15 | Release date: | 2016-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery of High Affinity Inhibitors of Leishmania Donovani N-Myristoyltransferase. Medchemcomm, 6, 2015
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5A27
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![BU of 5a27 by Molmil](/molmil-images/mine/5a27) | Leishmania major N-myristoyltransferase in complex with a chlorophenyl 1,2,4-oxadiazole inhibitor. | Descriptor: | 5-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | Authors: | Rackham, M.D, Yu, Z, Brannigan, J.A, Heal, W.P, Paape, D, Barker, K.V, Wilkinson, A.J, Smith, D.F, Tate, E.W, Leatherbarrow, R.J. | Deposit date: | 2015-05-15 | Release date: | 2016-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Discovery of High Affinity Inhibitors of Leishmania Donovani N-Myristoyltransferase. Medchemcomm, 6, 2015
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9FVO
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![BU of 9fvo by Molmil](/molmil-images/mine/9fvo) | The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Endothiapepsin, ... | Authors: | Falke, S, Senst, J.M, Guenther, S, Meents, A. | Deposit date: | 2024-06-27 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin To Be Published
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5AG5
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![BU of 5ag5 by Molmil](/molmil-images/mine/5ag5) | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND | Descriptor: | (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | Authors: | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | Deposit date: | 2015-01-29 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode. Chemmedchem, 10, 2015
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5AG6
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![BU of 5ag6 by Molmil](/molmil-images/mine/5ag6) | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND | Descriptor: | (2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | Authors: | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | Deposit date: | 2015-01-29 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode. Chemmedchem, 10, 2015
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5FPK
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![BU of 5fpk by Molmil](/molmil-images/mine/5fpk) | MONOMERIC RADA IN COMPLEX WITH FATA TETRAPEPTIDE | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHTG PEPTIDE, PHOSPHATE ION | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | Deposit date: | 2015-12-01 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.343 Å) | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett., 590, 2016
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7PU7
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![BU of 7pu7 by Molmil](/molmil-images/mine/7pu7) | DNA polymerase from M. tuberculosis | Descriptor: | DNA polymerase III subunit alpha, Template, ZINC ION, ... | Authors: | Borsellini, A, Lamers, M.H. | Deposit date: | 2021-09-28 | Release date: | 2022-02-23 | Last modified: | 2022-04-13 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | DNA-Dependent Binding of Nargenicin to DnaE1 Inhibits Replication in Mycobacterium tuberculosis. Acs Infect Dis., 8, 2022
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8FX7
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![BU of 8fx7 by Molmil](/molmil-images/mine/8fx7) | Non-ribosomal PCP-C didomain (ester stabilised leucine) acceptor bound state | Descriptor: | 2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate, PCP-C didomain | Authors: | Ho, Y.T.C, Cryle, M.J. | Deposit date: | 2023-01-24 | Release date: | 2023-06-21 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Not always an innocent bystander: the impact of stabilised phosphopantetheine moieties when studying nonribosomal peptide biosynthesis. Chem.Commun.(Camb.), 59, 2023
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4Y30
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![BU of 4y30 by Molmil](/molmil-images/mine/4y30) | Crystal structure of human protein arginine methyltransferase PRMT6 bound to SAH and EPZ020411 | Descriptor: | GLYCEROL, MAGNESIUM ION, N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine, ... | Authors: | Swinger, K.K, Boriack-Sjodin, P.A. | Deposit date: | 2015-02-10 | Release date: | 2015-04-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aryl Pyrazoles as Potent Inhibitors of Arginine Methyltransferases: Identification of the First PRMT6 Tool Compound. Acs Med.Chem.Lett., 6, 2015
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4LF9
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![BU of 4lf9 by Molmil](/molmil-images/mine/4lf9) | Crystal Structure of 30S ribosomal subunit from Thermus thermophilus | Descriptor: | (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL, 16S rRNA, MAGNESIUM ION, ... | Authors: | Demirci, H, Belardinelli, R, Carr, J, Murphy IV, F, Jogl, G, Dahlberg, A.E, Gregory, S.T. | Deposit date: | 2013-06-26 | Release date: | 2014-07-02 | Method: | X-RAY DIFFRACTION (3.2811 Å) | Cite: | Crystal Structure of 30S ribosomal subunit from Thermus thermophilus to be published, 2013
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4XIP
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![BU of 4xip by Molmil](/molmil-images/mine/4xip) | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | Descriptor: | 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Heat shock protein HSP 90-alpha | Authors: | Zuccola, H.J, Neubert, T. | Deposit date: | 2015-01-07 | Release date: | 2015-03-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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5IED
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![BU of 5ied by Molmil](/molmil-images/mine/5ied) | Murine endoplasmic reticulum alpha-glucosidase II with castanospermine | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Caputo, A.T, Roversi, P, Alonzi, D.S, Kiappes, J.L, Zitzmann, N. | Deposit date: | 2016-02-25 | Release date: | 2016-07-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structures of mammalian ER alpha-glucosidase II capture the binding modes of broad-spectrum iminosugar antivirals. Proc.Natl.Acad.Sci.USA, 113, 2016
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4LBD
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![BU of 4lbd by Molmil](/molmil-images/mine/4lbd) | LIGAND-BINDING DOMAIN OF THE HUMAN RETINOIC ACID RECEPTOR GAMMA BOUND TO THE SYNTHETIC AGONIST BMS961 | Descriptor: | 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID, RETINOIC ACID RECEPTOR GAMMA | Authors: | Klaholz, B.P, Renaud, J.-P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | Deposit date: | 1998-02-04 | Release date: | 1999-03-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conformational adaptation of agonists to the human nuclear receptor RAR gamma. Nat.Struct.Biol., 5, 1998
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8FGE
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![BU of 8fge by Molmil](/molmil-images/mine/8fge) | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine dihydrochloride | Descriptor: | 4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGQ
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![BU of 8fgq by Molmil](/molmil-images/mine/8fgq) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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4M2T
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![BU of 4m2t by Molmil](/molmil-images/mine/4m2t) | Corrected Structure of Mouse P-glycoprotein bound to QZ59-SSS | Descriptor: | (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, Multidrug resistance protein 1A | Authors: | Li, J, Jaimes, K.F, Aller, S.G. | Deposit date: | 2013-08-05 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (4.35 Å) | Cite: | Refined structures of mouse P-glycoprotein. Protein Sci., 23, 2014
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8FGN
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![BU of 8fgn by Molmil](/molmil-images/mine/8fgn) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGO
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![BU of 8fgo by Molmil](/molmil-images/mine/8fgo) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGI
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![BU of 8fgi by Molmil](/molmil-images/mine/8fgi) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine | Descriptor: | 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGC
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![BU of 8fgc by Molmil](/molmil-images/mine/8fgc) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(2-aminoethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.779 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGF
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![BU of 8fgf by Molmil](/molmil-images/mine/8fgf) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGV
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![BU of 8fgv by Molmil](/molmil-images/mine/8fgv) | Structure of rat neuronal nitric oxide synthase H692F mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.848 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGS
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![BU of 8fgs by Molmil](/molmil-images/mine/8fgs) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(diethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8449 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGG
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![BU of 8fgg by Molmil](/molmil-images/mine/8fgg) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FG9
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![BU of 8fg9 by Molmil](/molmil-images/mine/8fg9) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-12-12 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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