7KMG
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![BU of 7kmg by Molmil](/molmil-images/mine/7kmg) | LY-CoV555 neutralizing antibody against SARS-CoV-2 | Descriptor: | GLYCEROL, LY-CoV555 Fab heavy chain, LY-CoV555 Fab light chain, ... | Authors: | Hendle, J, Pustilnik, A, Sauder, J.M, Coleman, K.A, Boyles, J.S, Dickinson, C.D. | Deposit date: | 2020-11-02 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | The neutralizing antibody, LY-CoV555, protects against SARS-CoV-2 infection in nonhuman primates. Sci Transl Med, 13, 2021
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6L2P
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7KMH
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![BU of 7kmh by Molmil](/molmil-images/mine/7kmh) | LY-CoV488 neutralizing antibody against SARS-CoV-2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, LY-CoV488 Fab heavy chain, ... | Authors: | Hendle, J, Pustilnik, A, Sauder, J.M, Boyles, J.S, Dickinson, C.D, Coleman, K.A. | Deposit date: | 2020-11-02 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | The neutralizing antibody, LY-CoV555, protects against SARS-CoV-2 infection in nonhuman primates. Sci Transl Med, 13, 2021
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6LD1
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![BU of 6ld1 by Molmil](/molmil-images/mine/6ld1) | Zika NS5 polymerase domain | Descriptor: | 1,2-ETHANEDIOL, RNA-directed RNA polymerase NS5, ZINC ION | Authors: | El Sahili, A, Lescar, J. | Deposit date: | 2019-11-20 | Release date: | 2020-08-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Non-nucleoside Inhibitors of Zika Virus RNA-Dependent RNA Polymerase. J.Virol., 94, 2020
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6KZ8
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![BU of 6kz8 by Molmil](/molmil-images/mine/6kz8) | Crystal structure of plant Phospholipase D alpha complex with phosphatidic acid | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE, CALCIUM ION, Phospholipase D alpha 1 | Authors: | Li, J.X, Yu, F, Zhang, P. | Deposit date: | 2019-09-23 | Release date: | 2019-11-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Crystal structure of plant PLD alpha 1 reveals catalytic and regulatory mechanisms of eukaryotic phospholipase D. Cell Res., 30, 2020
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6F3G
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![BU of 6f3g by Molmil](/molmil-images/mine/6f3g) | IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2017-11-28 | Release date: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6F6O
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6LD5
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![BU of 6ld5 by Molmil](/molmil-images/mine/6ld5) | Zika NS5 polymerase domain | Descriptor: | 2,4-dimethoxy-5-thiophen-2-yl-benzoic acid, RNA-directed RNA polymerase NS5, ZINC ION, ... | Authors: | El Sahili, A, Lescar, J. | Deposit date: | 2019-11-20 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Non-nucleoside Inhibitors of Zika Virus RNA-Dependent RNA Polymerase. J.Virol., 94, 2020
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6L3X
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![BU of 6l3x by Molmil](/molmil-images/mine/6l3x) | Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo | Descriptor: | ATP-dependent Clp protease proteolytic subunit, [(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid | Authors: | Luo, Y.F, Bao, R, Ju, Y, He, L.H. | Deposit date: | 2019-10-15 | Release date: | 2020-08-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3054 Å) | Cite: | Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockersin Vitroandin Vivo. J.Med.Chem., 63, 2020
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6KZ9
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![BU of 6kz9 by Molmil](/molmil-images/mine/6kz9) | Crystal structure of plant Phospholipase D alpha | Descriptor: | CALCIUM ION, Phospholipase D alpha 1 | Authors: | Li, J.X, Yu, F, Zhang, P. | Deposit date: | 2019-09-23 | Release date: | 2019-10-30 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Crystal structure of plant PLD alpha 1 reveals catalytic and regulatory mechanisms of eukaryotic phospholipase D. Cell Res., 30, 2020
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6LGT
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![BU of 6lgt by Molmil](/molmil-images/mine/6lgt) | Complex structure of HPPD with an inhibitor Y16542 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione, 4-hydroxyphenylpyruvate dioxygenase, ... | Authors: | Lin, H.Y, Yang, W.C, Yang, G.F. | Deposit date: | 2019-12-05 | Release date: | 2020-10-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.794 Å) | Cite: | Discovery of Novel Pyrazole-Quinazoline-2,4-dione Hybrids as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors. J.Agric.Food Chem., 68, 2020
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6F2N
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![BU of 6f2n by Molmil](/molmil-images/mine/6f2n) | Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197 | Descriptor: | (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | Authors: | McDonough, M.A, El-Hussein, A, Schofield, C.J, Zhang, D, Brem, J. | Deposit date: | 2017-11-24 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.149 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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6F3D
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![BU of 6f3d by Molmil](/molmil-images/mine/6f3d) | IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2017-11-28 | Release date: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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1U9N
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![BU of 1u9n by Molmil](/molmil-images/mine/1u9n) | Crystal structure of the transcriptional regulator EthR in a ligand bound conformation opens therapeutic perspectives against tuberculosis and leprosy | Descriptor: | HEXADECYL OCTANOATE, Transcriptional repressor EthR | Authors: | Frenois, F, Engohang-Ndong, J, Locht, C, Baulard, A.R, Villeret, V. | Deposit date: | 2004-08-10 | Release date: | 2004-11-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of EthR in a Ligand Bound Conformation Reveals Therapeutic Perspectives against Tuberculosis Mol.Cell, 16, 2004
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6EZP
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![BU of 6ezp by Molmil](/molmil-images/mine/6ezp) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | Descriptor: | (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, Cathepsin L1, GLYCEROL | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | Deposit date: | 2017-11-16 | Release date: | 2018-04-11 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | 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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6LD4
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![BU of 6ld4 by Molmil](/molmil-images/mine/6ld4) | Zika NS5 polymerase domain | Descriptor: | 2,4-dimethoxy-5-thiophen-2-yl-benzoic acid, 3-methoxybenzenesulfonamide, RNA-directed RNA polymerase NS5, ... | Authors: | El Sahili, A, Lescar, J. | Deposit date: | 2019-11-20 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Non-nucleoside Inhibitors of Zika Virus RNA-Dependent RNA Polymerase. J.Virol., 94, 2020
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6LD3
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![BU of 6ld3 by Molmil](/molmil-images/mine/6ld3) | Zika NS5 polymerase domain | Descriptor: | 2,4-dimethoxy-5-thiophen-2-yl-benzoic acid, RNA-directed RNA polymerase NS5, ZINC ION, ... | Authors: | El Sahili, A, Lescar, J. | Deposit date: | 2019-11-20 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Non-nucleoside Inhibitors of Zika Virus RNA-Dependent RNA Polymerase. J.Virol., 94, 2020
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6L2Q
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![BU of 6l2q by Molmil](/molmil-images/mine/6l2q) | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | Descriptor: | (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2019-10-05 | Release date: | 2020-01-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping. Eur.J.Med.Chem., 187, 2019
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6F74
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6LJK
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1U9O
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![BU of 1u9o by Molmil](/molmil-images/mine/1u9o) | Crystal structure of the transcriptional regulator EthR in a ligand bound conformation | Descriptor: | HEXADECYL OCTANOATE, Transcriptional repressor EthR | Authors: | Frenois, F, Engohang-Ndong, J, Locht, C, Baulard, A.R, Villeret, V. | Deposit date: | 2004-08-10 | Release date: | 2004-11-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of EthR in a Ligand Bound Conformation Reveals Therapeutic Perspectives against Tuberculosis Mol.Cell, 16, 2004
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6F73
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6LIS
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![BU of 6lis by Molmil](/molmil-images/mine/6lis) | ASFV dUTPase in complex with dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, E165R | Authors: | Liang, R, Peng, G.Q. | Deposit date: | 2019-12-12 | Release date: | 2020-11-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.998 Å) | Cite: | Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development. J.Biol.Chem., 296, 2020
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6LJI
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![BU of 6lji by Molmil](/molmil-images/mine/6lji) | X-ray structure of synthetic GB1 domain with mutations K10(DVA), T11V | Descriptor: | Immunoglobulin G-binding protein G | Authors: | Penmatsa, A, Chatterjee, J, Majumder, P, Khatri, B. | Deposit date: | 2019-12-16 | Release date: | 2020-08-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.843 Å) | Cite: | Increasing protein stability by engineering the n -> pi * interaction at the beta-turn. Chem Sci, 11, 2020
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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 | Descriptor: | (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 | Authors: | Dietzel, U, Kisker, C. | Deposit date: | 2017-11-08 | Release date: | 2018-04-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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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