2ORP
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![BU of 2orp by Molmil](/molmil-images/mine/2orp) | Murine inducible nitric oxide synthase oxygenase domain (delta 114) 2-[4-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-isobutyryl-piperazin-2-yl]-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide complex | Descriptor: | 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE, PROTOPORPHYRIN IX CONTAINING FE, nitric oxide synthase, ... | Authors: | Adler, M, Whitlow, M. | Deposit date: | 2007-02-04 | Release date: | 2007-04-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007
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5G3Z
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![BU of 5g3z by Molmil](/molmil-images/mine/5g3z) | Crystal structure of adenylate kinase ancestor 3 with Zn, Mg and Ap5A bound | Descriptor: | ADENYLATE KINSE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION, ... | Authors: | Nguyen, V, Kutter, S, English, J, Kern, D. | Deposit date: | 2016-05-03 | Release date: | 2016-12-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Evolutionary drivers of thermoadaptation in enzyme catalysis. Science, 355, 2017
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5E0K
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2ORR
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![BU of 2orr by Molmil](/molmil-images/mine/2orr) | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-pyrimidine Complex | Descriptor: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE, Nitric oxide synthase, ... | Authors: | Adler, M, Whitlow, M. | Deposit date: | 2007-02-04 | Release date: | 2007-04-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007
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5E40
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![BU of 5e40 by Molmil](/molmil-images/mine/5e40) | 3-Deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis with D-tyrosine bound in the phenylalanine binding site | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, D-TYROSINE, GLYCEROL, ... | Authors: | Reichau, S, Jiao, W, Parker, E.J. | Deposit date: | 2015-10-05 | Release date: | 2016-06-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids. Plos One, 11, 2016
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5E7R
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![BU of 5e7r by Molmil](/molmil-images/mine/5e7r) | Crystal structure of TL10-81 bound to TAK1-TAB1 | Descriptor: | 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide, TAK1 kinase - TAB1 chimera fusion protein | Authors: | Gurbani, D, Hunter, J.C, Tan, L, Chen, Z, Westover, K.D. | Deposit date: | 2015-10-13 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-guided development of covalent TAK1 inhibitors. Bioorg. Med. Chem., 25, 2017
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3C0M
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![BU of 3c0m by Molmil](/molmil-images/mine/3c0m) | Crystal structure of the proaerolysin mutant Y221G | Descriptor: | Aerolysin | Authors: | Pernot, L, Schiltz, M, Thurnheer, S, Burr, S.E, van der Goot, G. | Deposit date: | 2008-01-21 | Release date: | 2008-02-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism. Nat.Chem.Biol., 9, 2013
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5E7Z
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![BU of 5e7z by Molmil](/molmil-images/mine/5e7z) | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis in complex with D/L-tryptophan and D-phenylalanine | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, D-PHENYLALANINE, D-TRYPTOPHAN, ... | Authors: | Reichau, S, Jiao, W, Parker, E.J. | Deposit date: | 2015-10-13 | Release date: | 2016-06-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids. Plos One, 11, 2016
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3BR9
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![BU of 3br9 by Molmil](/molmil-images/mine/3br9) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-21 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSC
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![BU of 3bsc by Molmil](/molmil-images/mine/3bsc) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSA
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![BU of 3bsa by Molmil](/molmil-images/mine/3bsa) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide, RNA-directed RNA polymerase | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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1GY8
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![BU of 1gy8 by Molmil](/molmil-images/mine/1gy8) | Trypanosoma brucei UDP-galactose 4' epimerase | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, UDP-GALACTOSE 4-EPIMERASE, URIDINE-5'-DIPHOSPHATE | Authors: | Shaw, M.P, Bond, C.S, Hunter, W.N. | Deposit date: | 2002-04-21 | Release date: | 2003-05-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High-Resolution Crystal Structure of Trypanosoma Brucei Udp-Galactose 4'-Epimerase: A Potential Target for Structure-Based Development of Novel Trypanocides Mol.Biochem.Parasitol., 126, 2003
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5KXA
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![BU of 5kxa by Molmil](/molmil-images/mine/5kxa) | Selective Inhibition of Autotaxin is Effective in Mouse Models of Liver Fibrosis | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid, CALCIUM ION, ... | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | Deposit date: | 2016-07-20 | Release date: | 2016-11-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Selective Inhibition of Autotaxin Is Efficacious in Mouse Models of Liver Fibrosis. J. Pharmacol. Exp. Ther., 360, 2017
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5EPV
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![BU of 5epv by Molmil](/molmil-images/mine/5epv) | Histidine kinase domain from the LOV-HK blue-light receptor from Brucella abortus | Descriptor: | Blue-light-activated histidine kinase, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | Authors: | Rinaldi, J, Guimaraes, B.G, Legrand, P, Thompson, A, Paris, G, Goldbaum, F.A, Klinke, S. | Deposit date: | 2015-11-12 | Release date: | 2016-02-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Structural Insights into the HWE Histidine Kinase Family: The Brucella Blue Light-Activated Histidine Kinase Domain. J.Mol.Biol., 428, 2016
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5EU1
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![BU of 5eu1 by Molmil](/molmil-images/mine/5eu1) | CRYSTAL STRUCTURE OF BRD9 IN COMPLEX WITH BI-7273 | Descriptor: | 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, BRD9 | Authors: | Bader, G, Martin, L.M, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2015-11-18 | Release date: | 2016-03-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem., 59, 2016
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1H47
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![BU of 1h47 by Molmil](/molmil-images/mine/1h47) | Structures of MECP synthase in complex with (i) CMP and (ii) CMP and product | Descriptor: | 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSPHATE SYNTHASE, CYTIDINE-5'-MONOPHOSPHATE, GERANYL DIPHOSPHATE, ... | Authors: | Kemp, L.E, Alphey, M.S, Bond, C.S, Hunter, W.N. | Deposit date: | 2003-02-24 | Release date: | 2004-10-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | The Identification of Isoprenoids that Bind in the Intersubunit Cavity of Escherichia Coli 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase by Complementary Biophysical Methods Acta Crystallogr.,Sect.D, 61, 2005
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1H54
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![BU of 1h54 by Molmil](/molmil-images/mine/1h54) | Maltose phosphorylase from Lactobacillus brevis | Descriptor: | MALTOSE PHOSPHORYLASE, PHOSPHATE ION, POTASSIUM ION | Authors: | Van Tilbeurgh, H, Egloff, M.-P. | Deposit date: | 2001-05-18 | Release date: | 2001-09-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal Structure of Maltose Phosphorylase from Lactobacillus Brevis: Unexpected Evolutionary Relationship with Glucoamylases. Structure, 9, 2001
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5JTT
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![BU of 5jtt by Molmil](/molmil-images/mine/5jtt) | Crystal structure of GPb in complex with 8a | Descriptor: | (1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | Authors: | Kantsadi, A.L, Stravodimos, G.A, Chatzileontiadou, D.S.M, Leonidas, D.D. | Deposit date: | 2016-05-09 | Release date: | 2016-08-24 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthetic, enzyme kinetic, and protein crystallographic studies of C-beta-d-glucopyranosyl pyrroles and imidazoles reveal and explain low nanomolar inhibition of human liver glycogen phosphorylase. Eur.J.Med.Chem., 123, 2016
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1HD7
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![BU of 1hd7 by Molmil](/molmil-images/mine/1hd7) | A Second Divalent Metal Ion in the Active Site of a New Crystal Form of Human Apurinic/Apyridinimic Endonuclease, Ape1, and its Implications for the Catalytic Mechanism | Descriptor: | DNA-(APURINIC OR APYRIMIDINIC SITE) LYASE, LEAD (II) ION | Authors: | Beernink, P.T, Segelke, B.W, Rupp, B. | Deposit date: | 2000-11-09 | Release date: | 2001-02-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Two Divalent Metal Ions in the Active Site of a New Crystal Form of Human Apurinic/Apyrimidinic Endonuclease, Ape1: Implications for the Catalytic Mechanism J.Mol.Biol., 307, 2001
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2AHC
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![BU of 2ahc by Molmil](/molmil-images/mine/2ahc) | Chorismate lyase with inhibitor Vanilate | Descriptor: | 4-HYDROXY-3-METHOXYBENZOATE, Chorismate lyase | Authors: | Gallagher, D.T, Smith, N.N. | Deposit date: | 2005-07-27 | Release date: | 2006-01-31 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural analysis of ligand binding and catalysis in chorismate lyase Arch.Biochem.Biophys., 445, 2006
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5L2I
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![BU of 5l2i by Molmil](/molmil-images/mine/5l2i) | The X-ray co-crystal structure of human CDK6 and Palbociclib. | Descriptor: | 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Cyclin-dependent kinase 6 | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-01 | Release date: | 2016-08-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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3A8U
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![BU of 3a8u by Molmil](/molmil-images/mine/3a8u) | |
3AAP
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5FDO
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![BU of 5fdo by Molmil](/molmil-images/mine/5fdo) | Mcl-1 complexed with small molecule inhibitor | Descriptor: | 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2015-12-16 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J.Med.Chem., 59, 2016
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5G0W
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![BU of 5g0w by Molmil](/molmil-images/mine/5g0w) | InhA in complex with a DNA encoded library hit | Descriptor: | (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide, ENOYL-ACYL CARRIER PROTEIN REDUCTASE, MAGNESIUM ION, ... | Authors: | Read, J.A, Breed, J. | Deposit date: | 2016-03-22 | Release date: | 2016-11-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Proc.Natl.Acad.Sci.USA, 113, 2016
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