2ORP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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 | 分子名称: | 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, ... | 著者 | Adler, M, Whitlow, M. | 登録日 | 2007-02-04 | 公開日 | 2007-04-10 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007
|
|
5G3Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g3z by Molmil](/molmil-images/mine/5g3z) | Crystal structure of adenylate kinase ancestor 3 with Zn, Mg and Ap5A bound | 分子名称: | ADENYLATE KINSE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION, ... | 著者 | Nguyen, V, Kutter, S, English, J, Kern, D. | 登録日 | 2016-05-03 | 公開日 | 2016-12-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Evolutionary drivers of thermoadaptation in enzyme catalysis. Science, 355, 2017
|
|
5E0K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e0k by Molmil](/molmil-images/mine/5e0k) | |
2ORR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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 | 分子名称: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE, Nitric oxide synthase, ... | 著者 | Adler, M, Whitlow, M. | 登録日 | 2007-02-04 | 公開日 | 2007-04-17 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007
|
|
5E40
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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 | 分子名称: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, D-TYROSINE, GLYCEROL, ... | 著者 | Reichau, S, Jiao, W, Parker, E.J. | 登録日 | 2015-10-05 | 公開日 | 2016-06-01 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids. Plos One, 11, 2016
|
|
5E7R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e7r by Molmil](/molmil-images/mine/5e7r) | Crystal structure of TL10-81 bound to TAK1-TAB1 | 分子名称: | 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 | 著者 | Gurbani, D, Hunter, J.C, Tan, L, Chen, Z, Westover, K.D. | 登録日 | 2015-10-13 | 公開日 | 2016-09-21 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Structure-guided development of covalent TAK1 inhibitors. Bioorg. Med. Chem., 25, 2017
|
|
3C0M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3c0m by Molmil](/molmil-images/mine/3c0m) | Crystal structure of the proaerolysin mutant Y221G | 分子名称: | Aerolysin | 著者 | Pernot, L, Schiltz, M, Thurnheer, S, Burr, S.E, van der Goot, G. | 登録日 | 2008-01-21 | 公開日 | 2008-02-12 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism. Nat.Chem.Biol., 9, 2013
|
|
5E7Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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 | 分子名称: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, D-PHENYLALANINE, D-TRYPTOPHAN, ... | 著者 | Reichau, S, Jiao, W, Parker, E.J. | 登録日 | 2015-10-13 | 公開日 | 2016-06-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids. Plos One, 11, 2016
|
|
3BR9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3br9 by Molmil](/molmil-images/mine/3br9) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | 分子名称: | (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 | 著者 | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | 登録日 | 2007-12-21 | 公開日 | 2008-12-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 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
|
|
3BSC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3bsc by Molmil](/molmil-images/mine/3bsc) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | 分子名称: | 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 | 著者 | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | 登録日 | 2007-12-23 | 公開日 | 2008-12-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | 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
|
|
3BSA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3bsa by Molmil](/molmil-images/mine/3bsa) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | 分子名称: | 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 | 著者 | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | 登録日 | 2007-12-23 | 公開日 | 2008-12-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 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
|
|
1GY8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1gy8 by Molmil](/molmil-images/mine/1gy8) | Trypanosoma brucei UDP-galactose 4' epimerase | 分子名称: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, UDP-GALACTOSE 4-EPIMERASE, URIDINE-5'-DIPHOSPHATE | 著者 | Shaw, M.P, Bond, C.S, Hunter, W.N. | 登録日 | 2002-04-21 | 公開日 | 2003-05-22 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | 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
|
|
5KXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kxa by Molmil](/molmil-images/mine/5kxa) | Selective Inhibition of Autotaxin is Effective in Mouse Models of Liver Fibrosis | 分子名称: | 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, ... | 著者 | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | 登録日 | 2016-07-20 | 公開日 | 2016-11-09 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Selective Inhibition of Autotaxin Is Efficacious in Mouse Models of Liver Fibrosis. J. Pharmacol. Exp. Ther., 360, 2017
|
|
5EPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5epv by Molmil](/molmil-images/mine/5epv) | Histidine kinase domain from the LOV-HK blue-light receptor from Brucella abortus | 分子名称: | Blue-light-activated histidine kinase, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | 著者 | Rinaldi, J, Guimaraes, B.G, Legrand, P, Thompson, A, Paris, G, Goldbaum, F.A, Klinke, S. | 登録日 | 2015-11-12 | 公開日 | 2016-02-24 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Structural Insights into the HWE Histidine Kinase Family: The Brucella Blue Light-Activated Histidine Kinase Domain. J.Mol.Biol., 428, 2016
|
|
5EU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5eu1 by Molmil](/molmil-images/mine/5eu1) | CRYSTAL STRUCTURE OF BRD9 IN COMPLEX WITH BI-7273 | 分子名称: | 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, BRD9 | 著者 | Bader, G, Martin, L.M, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | 登録日 | 2015-11-18 | 公開日 | 2016-03-09 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem., 59, 2016
|
|
1H47
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1h47 by Molmil](/molmil-images/mine/1h47) | Structures of MECP synthase in complex with (i) CMP and (ii) CMP and product | 分子名称: | 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSPHATE SYNTHASE, CYTIDINE-5'-MONOPHOSPHATE, GERANYL DIPHOSPHATE, ... | 著者 | Kemp, L.E, Alphey, M.S, Bond, C.S, Hunter, W.N. | 登録日 | 2003-02-24 | 公開日 | 2004-10-22 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | 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
|
|
1H54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1h54 by Molmil](/molmil-images/mine/1h54) | |
5JTT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jtt by Molmil](/molmil-images/mine/5jtt) | Crystal structure of GPb in complex with 8a | 分子名称: | (1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | 著者 | Kantsadi, A.L, Stravodimos, G.A, Chatzileontiadou, D.S.M, Leonidas, D.D. | 登録日 | 2016-05-09 | 公開日 | 2016-08-24 | 最終更新日 | 2018-01-17 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | 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
|
|
1HD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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 | 分子名称: | DNA-(APURINIC OR APYRIMIDINIC SITE) LYASE, LEAD (II) ION | 著者 | Beernink, P.T, Segelke, B.W, Rupp, B. | 登録日 | 2000-11-09 | 公開日 | 2001-02-16 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | 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
|
|
2AHC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ahc by Molmil](/molmil-images/mine/2ahc) | |
5L2I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l2i by Molmil](/molmil-images/mine/5l2i) | The X-ray co-crystal structure of human CDK6 and Palbociclib. | 分子名称: | 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 | 著者 | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | 登録日 | 2016-08-01 | 公開日 | 2016-08-24 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
|
|
3A8U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3a8u by Molmil](/molmil-images/mine/3a8u) | |
3AAP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3aap by Molmil](/molmil-images/mine/3aap) | |
5FDO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fdo by Molmil](/molmil-images/mine/5fdo) | Mcl-1 complexed with small molecule inhibitor | 分子名称: | 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | 著者 | Zhao, B. | 登録日 | 2015-12-16 | 公開日 | 2016-03-02 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J.Med.Chem., 59, 2016
|
|
5G0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g0w by Molmil](/molmil-images/mine/5g0w) | InhA in complex with a DNA encoded library hit | 分子名称: | (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, ... | 著者 | Read, J.A, Breed, J. | 登録日 | 2016-03-22 | 公開日 | 2016-11-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Proc.Natl.Acad.Sci.USA, 113, 2016
|
|