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6PLD	Crystal Structure of Pseudomonas aeruginosa D-Arginine Dehydrogenase Y249F variant with 6-OH-FAD - Green fraction Descriptor: 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, FAD-dependent catabolic D-arginine dehydrogenase DauA, ... Authors: Reis, R.A.G, Iyer, A, Agniswamy, J, Gannavaram, S, Weber, I, Gadda, G. Deposit date: 2019-06-30 Release date: 2020-07-01 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.55 Å) Cite: A Single-Point Mutation in d-Arginine Dehydrogenase Unlocks a Transient Conformational State Resulting in Altered Cofactor Reactivity. Biochemistry, 60, 2021
6PO5	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)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 (1.82 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
6P9D	Crystal Structure of Pseudomonas aeruginosa D-Arginine Dehydrogenase Y249F variant with FAD - Yellow fraction Descriptor: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, FAD-dependent catabolic D-arginine dehydrogenase DauA, GLYCEROL Authors: Reis, R.A.G, Iyer, A, Agniswamy, J, Gannavaram, S, Weber, I, Gadda, G. Deposit date: 2019-06-10 Release date: 2020-06-17 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.329 Å) Cite: A Single-Point Mutation in d-Arginine Dehydrogenase Unlocks a Transient Conformational State Resulting in Altered Cofactor Reactivity. Biochemistry, 60, 2021
6PO9	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-2-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 (1.808 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
1SXS	Reduced bovine superoxide dismutase at pH 5.0 complexed with thiocyanate Descriptor: CALCIUM ION, COPPER (II) ION, PROTEIN (CU-ZN SUPEROXIDE DISMUTASE), ... Authors: Ferraroni, M, Rypniewski, W.R, Bruni, B, Orioli, P, Mangani, S. Deposit date: 1998-09-24 Release date: 1998-09-30 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystallographic determination of reduced bovine superoxide dismutase at pH 5.0 and of anion binding to its active site J.Biol.Inorg.Chem., 3, 1998
6PLE	Crystal structure of MhuD R26S mutant in complex with biliverdin Descriptor: BILIVERDINE IX ALPHA, Heme oxygenase (mycobilin-producing) Authors: Chao, A, Goulding, C.W. Deposit date: 2019-06-30 Release date: 2019-11-06 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Structure of aMycobacterium tuberculosisHeme-Degrading Protein, MhuD, Variant in Complex with Its Product. Biochemistry, 58, 2019
6PN3	Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine, ACETATE ION, ... 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 (1.8 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
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
6JDK	Crystal structure of Baeyer-Villiger monooxygenase from Parvibaculum lavamentivorans Descriptor: Baeyer-Villiger monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION Authors: Kim, J.-S, Nguyen, T.D. Deposit date: 2019-02-01 Release date: 2019-04-10 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (2.495 Å) Cite: Structural basis for the selective addition of an oxygen atom to cyclic ketones by Baeyer-Villiger monooxygenase from Parvibaculum lavamentivorans. Biochem. Biophys. Res. Commun., 512, 2019
4UQR	Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-omega-Nitro-L-Arginine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... Authors: Holden, J.K, Poulos, T.L. Deposit date: 2014-06-24 Release date: 2014-09-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.72 Å) Cite: Identification of Redox Partners and Development of a Novel Chimeric Bacterial Nitric Oxide Synthase for Structure Activity Analyses. J.Biol.Chem., 289, 2014
136D	SOLUTION STRUCTURE OF A PURINE(DOT)PURINE(DOT)PYRIMIDINE DNA TRIPLEX CONTAINING G(DOT)GC AND T(DOT)AT TRIPLES Descriptor: DNA TRIPLEX Authors: Radhakrishnan, I, Patel, D.J. Deposit date: 1993-08-30 Release date: 1994-04-30 Last modified: 2024-05-22 Method: SOLUTION NMR Cite: Solution structure of a purine.purine.pyrimidine DNA triplex containing G.GC and T.AT triples. Structure, 1, 1993
134D	SOLUTION STRUCTURE OF A PURINE(DOT)PURINE(DOT)PYRIMIDINE DNA TRIPLEX CONTAINING G(DOT)GC AND T(DOT)AT TRIPLES Descriptor: DNA TRIPLEX Authors: Patel, D.J, Radhakrishnan, I. Deposit date: 1993-08-30 Release date: 1994-04-30 Last modified: 2024-04-10 Method: SOLUTION NMR Cite: Solution structure of a purine.purine.pyrimidine DNA triplex containing G.GC and T.AT triples. Structure, 1, 1993
135D	SOLUTION STRUCTURE OF A PURINE(DOT)PURINE(DOT)PYRIMIDINE DNA TRIPLEX CONTAINING G(DOT)GC AND T(DOT)AT TRIPLES Descriptor: DNA TRIPLEX Authors: Radhakrishnan, I, Patel, D.J. Deposit date: 1993-08-30 Release date: 1994-04-30 Last modified: 2024-05-22 Method: SOLUTION NMR Cite: Solution structure of a purine.purine.pyrimidine DNA triplex containing G.GC and T.AT triples. Structure, 1, 1993
6NR5	Human LSD1 in complex with Phenelzine sulfate Descriptor: Lysine-specific histone demethylase 1A, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) Authors: Tan, A.H.Y, Tu, W, McCuaig, R, Donovan, T, Tsimbalyuk, S, Forwood, J.K, Rao, S. Deposit date: 2019-01-22 Release date: 2019-07-17 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Lysine-Specific Histone Demethylase 1A Regulates Macrophage Polarization and Checkpoint Molecules in the Tumor Microenvironment of Triple-Negative Breast Cancer. Front Immunol, 10, 2019
6NQM	Crystal structure of Human LSD1 Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A Authors: Tan, A.H.Y, Tu, W, McCuaig, R, Donovan, T, Tsimbalyuk, S, Forwood, J.K, Rao, S. Deposit date: 2019-01-21 Release date: 2019-02-13 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Lysine-Specific Histone Demethylase 1A Regulates Macrophage Polarization and Checkpoint Molecules in the Tumor Microenvironment of Triple-Negative Breast Cancer. Front Immunol, 10, 2019
6OE8	The crystal structure of hyper-thermostable AgUricase mutant K12C/E286C Descriptor: MALONATE ION, TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, ... Authors: Shi, Y, Wang, T, Zhou, X.E, Liu, Q, Jiang, Y, Xu, H.E. Deposit date: 2019-03-27 Release date: 2019-08-21 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Structure-based design of a hyperthermostable AgUricase for hyperuricemia and gout therapy. Acta Pharmacol.Sin., 40, 2019
6NGW	Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... Authors: Li, H, Poulos, T.L. Deposit date: 2018-12-21 Release date: 2019-03-13 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.858 Å) Cite: Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
6PN5	Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ACETATE ION, ... 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 (1.699 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
6NG6	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... Authors: Li, H, Poulos, T.L. Deposit date: 2018-12-21 Release date: 2019-03-13 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.044 Å) Cite: Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
6NGD	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, GLYCEROL, ... Authors: Li, H, Poulos, T.L. Deposit date: 2018-12-21 Release date: 2019-03-13 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
6NGI	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... Authors: Li, H, Poulos, T.L. Deposit date: 2018-12-21 Release date: 2019-03-13 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
6OJT	Crystal structure of Sphingomonas paucimobilis TMY1009 LsdA phenylazophenol complex Descriptor: 4-Hydroxyazobenzene, FE (III) ION, Lignostilbene-alpha,beta-dioxygenase isozyme I Authors: Kuatsjah, E, Verstraete, M.M, Kobylarz, M.J, Liu, A.K.N, Murphy, M.E.P, Eltis, L.D. Deposit date: 2019-04-12 Release date: 2019-07-24 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (3 Å) Cite: Identification of functionally important residues and structural features in a bacterial lignostilbene dioxygenase. J.Biol.Chem., 294, 2019
6NH0	Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... Authors: Li, H, Poulos, T.L. Deposit date: 2018-12-21 Release date: 2019-03-13 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.898 Å) Cite: Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J. Med. Chem., 62, 2019
9Q4H	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-((2,3-difluoro-5-(2-(methylamino)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine, GLYCEROL, ... Authors: Li, H, Poulos, T.L. Deposit date: 2025-08-20 Release date: 2025-09-10 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Highly potent, selective, and membrane permeable ether linked 2-aminopyridine-based human neuronal nitric oxide synthase inhibitors To Be Published
6XK7	Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-2-amine Descriptor: 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine, CHLORIDE ION, GLYCEROL, ... Authors: Lewis, M.C, Poulos, T.L. Deposit date: 2020-06-25 Release date: 2021-06-30 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Selective Anti-MRSA inhibitors targeting Nitric Oxide Synthase To Be Published

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