4AJK
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![BU of 4ajk by Molmil](/molmil-images/mine/4ajk) | rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide | Descriptor: | GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Greenwood, R. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJN
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![BU of 4ajn by Molmil](/molmil-images/mine/4ajn) | rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)-3-oxo-propyl)carbamoylamino)ethyl)phenyl)methyl) propanedioic acid | Descriptor: | (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4A4O
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![BU of 4a4o by Molmil](/molmil-images/mine/4a4o) | CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 2-(2-AMINO- PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-PYRROLOPYRIDIN-4-ONE INHIBITOR | Descriptor: | 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, L(+)-TARTARIC ACID, SERINE/THREONINE-PROTEIN KINASE PLK1, ... | Authors: | Bertrand, J.A, Bossi, R.T. | Deposit date: | 2011-10-18 | Release date: | 2012-01-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3,2-C]Pyridin-4-One Derivatives as New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4AJO
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![BU of 4ajo by Molmil](/molmil-images/mine/4ajo) | rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJE
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![BU of 4aje by Molmil](/molmil-images/mine/4aje) | rat LDHA in complex with 2-(4-bromophenoxy)propanedioic acid | Descriptor: | 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Pearson, S. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4A95
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![BU of 4a95 by Molmil](/molmil-images/mine/4a95) | Plasmodium vivax N-myristoyltransferase with quinoline inhibitor | Descriptor: | 2-oxopentadecyl-CoA, 3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE, CHLORIDE ION, ... | Authors: | Goncalves, V, Brannigan, J.A, Whalley, D, Ansell, K.H, Saxty, B, Holder, A.A, Wilkinson, A.J, Tate, E.W, Leatherbarrow, R.J. | Deposit date: | 2011-11-24 | Release date: | 2012-06-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of Plasmodium Vivax N-Myristoyltransferase Inhibitors: Screening, Synthesis, and Structural Characterization of Their Binding Mode. J.Med.Chem., 55, 2012
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4AJH
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![BU of 4ajh by Molmil](/molmil-images/mine/4ajh) | rat LDHA in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and 2-(4-bromophenoxy)propanedioic acid | Descriptor: | 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Greenwood, R, Pearson, S, Debreczeni, J. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJI
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![BU of 4aji by Molmil](/molmil-images/mine/4aji) | rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid | Descriptor: | 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID, L-LACTATE DEHYDROGENASE A CHAIN | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Debreczeni, J. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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3H8L
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![BU of 3h8l by Molmil](/molmil-images/mine/3h8l) | The first X-ray structure of a sulfide:quinone oxidoreductase: insights into sulfide oxidation mechanism | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADH oxidase, PHOSPHATE ION, ... | Authors: | Brito, J.A, Sousa, F.L, Stelter, M, Bandeiras, T.M, Vonrhein, C, Teixeira, M, Pereira, M.M, Archer, M. | Deposit date: | 2009-04-29 | Release date: | 2009-06-02 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Structural and functional insights into sulfide:quinone oxidoreductase. Biochemistry, 48, 2009
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3GZF
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![BU of 3gzf by Molmil](/molmil-images/mine/3gzf) | Structure of the C-terminal domain of nsp4 from Feline Coronavirus | Descriptor: | Replicase polyprotein 1ab, SULFATE ION | Authors: | Manolaridis, I, Wojdyla, J.A, Panjikar, S, Snijder, E.J, Gorbalenya, A.E, Coutard, B, Tucker, P.A. | Deposit date: | 2009-04-07 | Release date: | 2009-08-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.756 Å) | Cite: | Structure of the C-terminal domain of nsp4 from feline coronavirus Acta Crystallogr.,Sect.D, 65, 2009
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1SSZ
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![BU of 1ssz by Molmil](/molmil-images/mine/1ssz) | Conformational Mapping of Mini-B: An N-terminal/C-terminal Construct of Surfactant Protein B Using 13C-Enhanced Fourier Transform Infrared (FTIR) Spectroscopy | Descriptor: | Pulmonary surfactant-associated protein B | Authors: | Waring, A.J, Walther, F.J, Gordon, L.M, Hernandez-Juviel, J.M, Hong, T, Sherman, M.A, Alonso, C, Alig, T, Braun, A, Bacon, D, Zasadzinski, J.A. | Deposit date: | 2004-03-24 | Release date: | 2004-06-15 | Last modified: | 2019-04-24 | Method: | INFRARED SPECTROSCOPY | Cite: | The role of charged amphipathic helices in the structure and function of surfactant protein B. J.Pept.Res., 66, 2005
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1SZU
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![BU of 1szu by Molmil](/molmil-images/mine/1szu) | The structure of gamma-aminobutyrate aminotransferase mutant: V241A | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-aminobutyrate aminotransferase, ... | Authors: | Liu, W, Peterson, P.E, Langston, J.A, Jin, X, Zhou, X, Fisher, A.J, Toney, M.D. | Deposit date: | 2004-04-06 | Release date: | 2005-03-01 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Kinetic and Crystallographic Analysis of Active Site Mutants of Escherichia coligamma-Aminobutyrate Aminotransferase. Biochemistry, 44, 2005
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3E96
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![BU of 3e96 by Molmil](/molmil-images/mine/3e96) | Crystal structure of dihydrodipicolinate synthase from bacillus clausii | Descriptor: | Dihydrodipicolinate synthase | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2008-08-21 | Release date: | 2008-09-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of dihydrodipicolinate synthase from bacillus clausii To be Published
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4AMU
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![BU of 4amu by Molmil](/molmil-images/mine/4amu) | Structure of ornithine carbamoyltransferase from Mycoplasma penetrans with a P321 space group | Descriptor: | ORNITHINE CARBAMOYLTRANSFERASE, CATABOLIC | Authors: | Gallego, P, Benach, J, Planell, R, Querol, E, Perez-Pons, J.A, Reverter, D. | Deposit date: | 2012-03-13 | Release date: | 2012-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Characterization of the Enzymes Composing the Arginine Deiminase Pathway in Mycoplasma Penetrans. Plos One, 7, 2012
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1T3G
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![BU of 1t3g by Molmil](/molmil-images/mine/1t3g) | |
3EBF
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![BU of 3ebf by Molmil](/molmil-images/mine/3ebf) | Structure of inhibited murine iNOS oxygenase domain | Descriptor: | (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-27 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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3EKG
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![BU of 3ekg by Molmil](/molmil-images/mine/3ekg) | CRYSTAL STRUCTURE OF L-RHAMNONATE DEHYDRATASE FROM AZOTOBACTER VINELANDII complexed with Mg and L-TARTRATE | Descriptor: | L(+)-TARTARIC ACID, MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2008-09-19 | Release date: | 2008-09-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | CRYSTAL STRUCTURE OF L-RHAMNONATE DEHYDRATASE FROM
AZOTOBACTER VINELANDII complexed with Mg and L-TARTRATE To be Published
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3EBD
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![BU of 3ebd by Molmil](/molmil-images/mine/3ebd) | Structure of inhibited murine iNOS oxygenase domain | Descriptor: | (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-27 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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3E6N
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![BU of 3e6n by Molmil](/molmil-images/mine/3e6n) | Structure of murine INOS oxygenase domain with inhibitor AR-C125813 | Descriptor: | 4-METHYL-6-PROPYLPYRIDIN-2-AMINE, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stueh, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-15 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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3EIL
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![BU of 3eil by Molmil](/molmil-images/mine/3eil) | Structure of B-DNA d(CGTTAATTAACG)2 in the presence of Manganese | Descriptor: | 5'-D(*DCP*DGP*DTP*DTP*DAP*DAP*DTP*DTP*DAP*DAP*DCP*DG)-3', MANGANESE (II) ION | Authors: | Millonig, H, Pous, J, Campos, L.J, Subirana, J.A. | Deposit date: | 2008-09-16 | Release date: | 2009-06-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The interaction of manganese ions with DNA J.Inorg.Biochem., 103, 2009
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3EJ8
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![BU of 3ej8 by Molmil](/molmil-images/mine/3ej8) | Structure of double mutant of human iNOS oxygenase domain with bound immidazole | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, HEME C, IMIDAZOLE, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-09-17 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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3EN7
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![BU of 3en7 by Molmil](/molmil-images/mine/3en7) | Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with S1, a multitargeted kinase inhibitor | Descriptor: | 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL, Proto-oncogene tyrosine-protein kinase Src | Authors: | Blair, J.A, Apsel, B, Knight, Z.A, Shokat, K.M. | Deposit date: | 2008-09-25 | Release date: | 2008-10-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat.Chem.Biol., 4, 2008
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1T32
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![BU of 1t32 by Molmil](/molmil-images/mine/1t32) | A Dual Inhibitor of the Leukocyte Proteases Cathepsin G and Chymase with Therapeutic Efficacy in Animals Models of Inflammation | Descriptor: | 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID, Cathepsin G, SULFATE ION | Authors: | de Garavilla, L, Greco, M.N, Giardino, E.C, Wells, G.I, Haertlein, B.J, Kauffman, J.A, Corcoran, T.W, Derian, C.K, Eckardt, A.J, Abraham, W.M, Sukumar, N, Chen, Z, Pineda, A.O, Mathews, F.S, Di Cera, E, Andrade-Gordon, P, Damiano, B.P, Maryanoff, B.E. | Deposit date: | 2004-04-23 | Release date: | 2005-03-01 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A novel, potent dual inhibitor of the leukocyte proteases cathepsin G and chymase: molecular mechanisms and anti-inflammatory activity in vivo. J.Biol.Chem., 280, 2005
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3E6O
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![BU of 3e6o by Molmil](/molmil-images/mine/3e6o) | Structure of murine INOS oxygenase domain with inhibitor AR-C124355 | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stueh, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-15 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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1T6U
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![BU of 1t6u by Molmil](/molmil-images/mine/1t6u) | Nickel Superoxide Dismutase (NiSOD) Native 1.30 A Structure | Descriptor: | NICKEL (II) ION, Superoxide dismutase [Ni] | Authors: | Barondeau, D.P, Kassmann, C.J, Bruns, C.K, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2004-05-07 | Release date: | 2004-07-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Nickel superoxide dismutase structure and mechanism. Biochemistry, 43, 2004
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