7KWO
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![BU of 7kwo by Molmil](/molmil-images/mine/7kwo) | rFVIIIFc-VWF-XTEN (BIVV001) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, COPPER (II) ION, ... | 著者 | Fuller, J.R, Batchelor, J.D. | 登録日 | 2020-12-01 | 公開日 | 2021-03-03 | 最終更新日 | 2021-06-09 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | Molecular determinants of the factor VIII/von Willebrand factor complex revealed by BIVV001 cryo-electron microscopy. Blood, 137, 2021
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3NXN
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![BU of 3nxn by Molmil](/molmil-images/mine/3nxn) | X-ray structure of ester chemical analogue 'covalent dimer' [Ile50,O-Ile50']HIV-1 protease complexed with KVS-1 inhibitor | 分子名称: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide, SULFATE ION, protease covalent dimer | 著者 | Torbeev, V.Y, Kent, S.B.H. | 登録日 | 2010-07-14 | 公開日 | 2011-11-02 | 最終更新日 | 2019-07-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
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3NYG
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![BU of 3nyg by Molmil](/molmil-images/mine/3nyg) | |
4LF3
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![BU of 4lf3 by Molmil](/molmil-images/mine/4lf3) | |
7L11
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![BU of 7l11 by Molmil](/molmil-images/mine/7l11) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5 | 分子名称: | 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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6ETV
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![BU of 6etv by Molmil](/molmil-images/mine/6etv) | Crystal structure of KDM4D with tetrazolhydrazide compound 2 | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-27 | 公開日 | 2019-02-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
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4EHG
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![BU of 4ehg by Molmil](/molmil-images/mine/4ehg) | B-Raf Kinase Domain in Complex with an Aminopyridimine-based Inhibitor | 分子名称: | N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | 著者 | Voegtli, W.C. | 登録日 | 2012-04-02 | 公開日 | 2013-04-24 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Potent and selective aminopyrimidine-based B-raf inhibitors with favorable physicochemical and pharmacokinetic properties. J.Med.Chem., 55, 2012
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6EXO
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![BU of 6exo by Molmil](/molmil-images/mine/6exo) | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | 著者 | Dietzel, U, Kisker, C. | 登録日 | 2017-11-08 | 公開日 | 2018-04-11 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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3O9V
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![BU of 3o9v by Molmil](/molmil-images/mine/3o9v) | Crystal Structure of Human DPP4 Bound to TAK-986 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid, ... | 著者 | Yano, J.K, Aertgeerts, K. | 登録日 | 2010-08-04 | 公開日 | 2011-02-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor. J.Med.Chem., 53, 2011
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3NSO
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![BU of 3nso by Molmil](/molmil-images/mine/3nso) | |
6B1Y
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![BU of 6b1y by Molmil](/molmil-images/mine/6b1y) | Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by co-crystallization | 分子名称: | (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide, CHLORIDE ION, Carbapenem-hydrolyzing beta-lactamase KPC, ... | 著者 | van den Akker, F, Nguyen, N.Q. | 登録日 | 2017-09-19 | 公開日 | 2018-08-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234. J. Med. Chem., 61, 2018
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3NWB
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![BU of 3nwb by Molmil](/molmil-images/mine/3nwb) | Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | 登録日 | 2010-07-09 | 公開日 | 2011-08-03 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors Acta Crystallogr.,Sect.D, 68, 2012
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6B33
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![BU of 6b33 by Molmil](/molmil-images/mine/6b33) | Structure of RORgt in complex with a novel inverse agonist 3 | 分子名称: | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide, Nuclear receptor ROR-gamma | 著者 | Skene, R.J, Hoffman, I, Snell, G. | 登録日 | 2017-09-20 | 公開日 | 2018-11-21 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Design and Synthesis of Conformationally Constrained ROR gamma t Inverse Agonists. Chemmedchem, 2019
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6F4R
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![BU of 6f4r by Molmil](/molmil-images/mine/6f4r) | Human JMJD5 (N308C) in complex with Mn(II), NOG and RCCD1 (139-143) (complex-3) | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, JmjC domain-containing protein 5, MANGANESE (II) ION, ... | 著者 | Chowdhury, R, Islam, M.S, Schofield, C.J. | 登録日 | 2017-11-30 | 公開日 | 2018-04-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | JMJD5 is a human arginyl C-3 hydroxylase. Nat Commun, 9, 2018
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4ERZ
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![BU of 4erz by Molmil](/molmil-images/mine/4erz) | X-ray structure of WDR5-MLL4 Win motif peptide binary complex | 分子名称: | Histone-lysine N-methyltransferase MLL4, WD repeat-containing protein 5 | 著者 | Dharmarajan, V, Lee, J.-H, Patel, A, Skalnik, D.G, Cosgrove, M.S. | 登録日 | 2012-04-21 | 公開日 | 2012-05-30 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structural basis for WDR5 interaction (Win) motif recognition in human SET1 family histone methyltransferases. J.Biol.Chem., 287, 2012
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3O0J
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![BU of 3o0j by Molmil](/molmil-images/mine/3o0j) | PDE4B In complex with ligand an2898 | 分子名称: | 1,2-ETHANEDIOL, 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile, MAGNESIUM ION, ... | 著者 | Alley, M.R.K, Zhou, Y. | 登録日 | 2010-07-19 | 公開日 | 2011-08-10 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Boron-based phosphodiesterase inhibitors show novel binding of boron to PDE4 bimetal center. Febs Lett., 586, 2012
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6F3I
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![BU of 6f3i by Molmil](/molmil-images/mine/6f3i) | IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | 登録日 | 2017-11-28 | 公開日 | 2018-05-23 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6B5E
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![BU of 6b5e by Molmil](/molmil-images/mine/6b5e) | Mycobacterium tuberculosis RmlA in complex with dTDP-glucose | 分子名称: | 1,2-ETHANEDIOL, 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE, CHLORIDE ION, ... | 著者 | Brown, H.A, Holden, H.M. | 登録日 | 2017-09-29 | 公開日 | 2018-02-21 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | The structure of glucose-1-phosphate thymidylyltransferase from Mycobacterium tuberculosis reveals the location of an essential magnesium ion in the RmlA-type enzymes. Protein Sci., 27, 2018
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6ETU
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![BU of 6etu by Molmil](/molmil-images/mine/6etu) | Crystal structure of KDM4D with tetrazolhydrazide compound 7 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-27 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
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4LEO
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4LIQ
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![BU of 4liq by Molmil](/molmil-images/mine/4liq) | Structure of the extracellular domain of human CSF-1 receptor in complex with the Fab fragment of RG7155 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab fragment RG7155 heavy chain, Fab fragment RG7155 light chain, ... | 著者 | Benz, J, Gorr, I.H, Hertenberger, H, Ries, C.H. | 登録日 | 2013-07-03 | 公開日 | 2014-06-18 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Targeting tumor-associated macrophages with anti-CSF-1R antibody reveals a strategy for cancer therapy Cancer Cell, 25, 2014
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3P8O
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![BU of 3p8o by Molmil](/molmil-images/mine/3p8o) | Crystal structure of HCV NS3/NS4A protease complexed with des-bromine analogue of BI 201335 | 分子名称: | HCV non-structural protein 4A, HCV serine protease NS3, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide, ... | 著者 | Lemke, C.T. | 登録日 | 2010-10-14 | 公開日 | 2011-01-26 | 最終更新日 | 2017-11-08 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335. J.Biol.Chem., 286, 2011
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6ESM
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![BU of 6esm by Molmil](/molmil-images/mine/6esm) | Crystal structure of MMP9 in complex with inhibitor BE4. | 分子名称: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid, CALCIUM ION, Matrix metalloproteinase-9,Matrix metalloproteinase-9, ... | 著者 | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | 登録日 | 2017-10-23 | 公開日 | 2018-05-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.104 Å) | 主引用文献 | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies. J. Med. Chem., 61, 2018
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6ETW
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![BU of 6etw by Molmil](/molmil-images/mine/6etw) | Crystal structure of KDM4D with tetrazolhydrazide compound 3 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | 著者 | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | 登録日 | 2017-10-27 | 公開日 | 2019-02-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases. Chemmedchem, 14, 2019
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6F4O
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![BU of 6f4o by Molmil](/molmil-images/mine/6f4o) | Human JMJD5 in complex with Mn(II) and Succinate. | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, JmjC domain-containing protein 5, MANGANESE (II) ION, ... | 著者 | Chowdhury, R, Islam, M.S, Schofield, C.J. | 登録日 | 2017-11-29 | 公開日 | 2018-04-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | JMJD5 is a human arginyl C-3 hydroxylase. Nat Commun, 9, 2018
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