4Z2I
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![BU of 4z2i by Molmil](/molmil-images/mine/4z2i) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 30 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate, Chitinase B, GLYCEROL, ... | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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4Z2H
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![BU of 4z2h by Molmil](/molmil-images/mine/4z2h) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 29 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate, CHLORIDE ION, Chitinase B, ... | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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4Z2K
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![BU of 4z2k by Molmil](/molmil-images/mine/4z2k) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 32 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate, Chitinase B, GLYCEROL | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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6OCE
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![BU of 6oce by Molmil](/molmil-images/mine/6oce) | Structure of the rice hyperosmolality-gated ion channel OSCA1.2 | Descriptor: | stress-gated cation channel 1.2 | Authors: | Maity, K, Heumann, J.M, McGrath, A.P, Chang, G, Stowell, M.H. | Deposit date: | 2019-03-23 | Release date: | 2019-07-03 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.9 Å) | Cite: | Cryo-EM structure of OSCA1.2 fromOryza sativaelucidates the mechanical basis of potential membrane hyperosmolality gating. Proc.Natl.Acad.Sci.USA, 116, 2019
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6ODF
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![BU of 6odf by Molmil](/molmil-images/mine/6odf) | EEEV glycoproteins bound with heparan sulfate | Descriptor: | 2-O-sulfo-beta-L-galactopyranuronic acid-(1-4)-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(sulfooxy)tetrahydro-2H-pyran-3-yl]sulfamic acid, E1, E2 | Authors: | Rossmann, M.G, Chen, C.L. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (5.8 Å) | Cite: | Cryo-EM structure of eastern equine encephalitis virus in complex with heparan sulfate analogues. Proc.Natl.Acad.Sci.USA, 117, 2020
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8WD4
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![BU of 8wd4 by Molmil](/molmil-images/mine/8wd4) | EGFR(L858R/T790/C797S) in complex with compound 5j | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide | Authors: | Nishikawa, Y. | Deposit date: | 2023-09-14 | Release date: | 2023-12-20 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Synthesis, activity, and their relationships of 2,4-diaminonicotinamide derivatives as EGFR inhibitors targeting C797S mutation. Bioorg.Med.Chem.Lett., 98, 2023
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2OBH
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![BU of 2obh by Molmil](/molmil-images/mine/2obh) | Centrin-XPC peptide | Descriptor: | CALCIUM ION, Centrin-2, DNA-repair protein complementing XP-C cells | Authors: | Charbonnier, J.B. | Deposit date: | 2006-12-19 | Release date: | 2007-10-09 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural, thermodynamic, and cellular characterization of human centrin 2 interaction with xeroderma pigmentosum group C protein. J.Mol.Biol., 373, 2007
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3N4N
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![BU of 3n4n by Molmil](/molmil-images/mine/3n4n) | Insights into the stabilizing contributions of a bicyclic cytosine analogue: crystal structures of DNA duplexes containing 7,8-dihydropyrido[2,3-d]pyrimidin-2-one | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*A)-3', 5'-D(P*TP*TP*(B7C)P*GP*CP*G)-3' | Authors: | Takenaka, A, Juan, E.C.M, Shimizu, S. | Deposit date: | 2010-05-22 | Release date: | 2010-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Insights into the DNA stabilizing contributions of a bicyclic cytosine analogue: crystal structures of DNA duplexes containing 7,8-dihydropyrido [2,3-d]pyrimidin-2-one. Nucleic Acids Res., 2010
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6Q42
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![BU of 6q42 by Molmil](/molmil-images/mine/6q42) | Crystal Structure of Human Pancreatic Phospholipase A2 | Descriptor: | CHLORIDE ION, Phospholipase A2 | Authors: | Saul, F, Haouz, A, Lambeau, G, Theze, J. | Deposit date: | 2018-12-05 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | PLA2G1B is involved in CD4 anergy and CD4 lymphopenia in HIV-infected patients. J.Clin.Invest., 130, 2020
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3N4O
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![BU of 3n4o by Molmil](/molmil-images/mine/3n4o) | Insights into the stabilizing contributions of a bicyclic cytosine analogue: crystal structures of DNA duplexes containing 7,8-dihydropyrido[2,3-d]pyrimidin-2-one | Descriptor: | 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*(B7C)P*CP*GP*CP*G)-3' | Authors: | Takenaka, A, Juan, E.C.M, Shimizu, S. | Deposit date: | 2010-05-22 | Release date: | 2010-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Insights into the DNA stabilizing contributions of a bicyclic cytosine analogue: crystal structures of DNA duplexes containing 7,8-dihydropyrido [2,3-d]pyrimidin-2-one. Nucleic Acids Res., 2010
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6YL6
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![BU of 6yl6 by Molmil](/molmil-images/mine/6yl6) | Cdk2(F80C) | Descriptor: | Cyclin-dependent kinase 2 | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | Deposit date: | 2020-04-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
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6YL1
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![BU of 6yl1 by Molmil](/molmil-images/mine/6yl1) | Cdk2(F80C) with Covalent Adduct TK37 at F80C | Descriptor: | Cyclin-dependent kinase 2, methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | Deposit date: | 2020-04-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
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5WLI
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![BU of 5wli by Molmil](/molmil-images/mine/5wli) | Crystal Structure of H-2Db with the GAP501 peptide (SQL) | Descriptor: | Beta-2-microglobulin, GAP50 peptide, H-2 class I histocompatibility antigen, ... | Authors: | Gras, S, Farenc, C, Josephs, T, Rossjohn, J. | Deposit date: | 2017-07-27 | Release date: | 2017-11-15 | Last modified: | 2019-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A T Cell Receptor Locus Harbors a Malaria-Specific Immune Response Gene. Immunity, 47, 2017
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6YLK
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![BU of 6ylk by Molmil](/molmil-images/mine/6ylk) | Cdk2(F80C) with Covalent Adduct TK22 at F80C | Descriptor: | Cyclin-dependent kinase 2, methyl 4-ethyl-1-propanoyl-2,3-dihydroquinoxaline-6-carboxylate | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | Deposit date: | 2020-04-07 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
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5WK1
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![BU of 5wk1 by Molmil](/molmil-images/mine/5wk1) | |
5WLG
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![BU of 5wlg by Molmil](/molmil-images/mine/5wlg) | Crystal Structure of H-2Db with the GAP501 peptide (SQL) | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, GAP50 peptide, ... | Authors: | Gras, S, Farenc, C, Josephs, T, Rossjohn, J. | Deposit date: | 2017-07-26 | Release date: | 2017-11-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A T Cell Receptor Locus Harbors a Malaria-Specific Immune Response Gene. Immunity, 47, 2017
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2GJH
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![BU of 2gjh by Molmil](/molmil-images/mine/2gjh) | |
5H3Q
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![BU of 5h3q by Molmil](/molmil-images/mine/5h3q) | Crystal Structure of TrkA kinase with ligand | Descriptor: | 1-[(3S,4R)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, High affinity nerve growth factor receptor, ... | Authors: | Noritaka, F. | Deposit date: | 2016-10-26 | Release date: | 2017-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The juxtamembrane region of TrkA kinase is critical for inhibitor selectivity Bioorg. Med. Chem. Lett., 27, 2017
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5VU2
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![BU of 5vu2 by Molmil](/molmil-images/mine/5vu2) | |
3LII
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![BU of 3lii by Molmil](/molmil-images/mine/3lii) | Recombinant human acetylcholinesterase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, SULFATE ION | Authors: | Dvir, H, Rosenberry, T, Harel, M, Silman, I, Sussman, J. | Deposit date: | 2010-01-25 | Release date: | 2010-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Acetylcholinesterase: From 3D structure to function. Chem.Biol.Interact, 187, 2010
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6W2U
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![BU of 6w2u by Molmil](/molmil-images/mine/6w2u) | |
6W09
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![BU of 6w09 by Molmil](/molmil-images/mine/6w09) | |
6W1C
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![BU of 6w1c by Molmil](/molmil-images/mine/6w1c) | |
6VYV
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![BU of 6vyv by Molmil](/molmil-images/mine/6vyv) | |
3A7E
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![BU of 3a7e by Molmil](/molmil-images/mine/3a7e) | Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol | Descriptor: | 3,5-DINITROCATECHOL, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Tsuji, E. | Deposit date: | 2009-09-26 | Release date: | 2010-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 1: In silico Fragments Linking and Verification of Spatial Proximity using Inter Ligand NOE Approachs To be Published
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