6LMJ
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![BU of 6lmj by Molmil](/molmil-images/mine/6lmj) | ASFV pA104R in complex with double-strand DNA | Descriptor: | A104R, DNA (5'-D(*TP*GP*CP*TP*TP*AP*TP*CP*AP*AP*TP*TP*TP*GP*TP*TP*GP*CP*A)-3') | Authors: | Wang, H, Qi, J, Chai, Y, Gao, F, Liu, R. | Deposit date: | 2019-12-25 | Release date: | 2020-05-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The structural basis of African swine fever virus pA104R binding to DNA and its inhibition by stilbene derivatives. Proc.Natl.Acad.Sci.USA, 117, 2020
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6LMH
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6AQ1
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![BU of 6aq1 by Molmil](/molmil-images/mine/6aq1) | The crystal structure of human FABP3 | Descriptor: | Fatty acid-binding protein, heart, PALMITIC ACID, ... | Authors: | Hsu, H.C, Li, H. | Deposit date: | 2017-08-18 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.40000093 Å) | Cite: | SAR studies on truxillic acid mono esters as a new class of antinociceptive agents targeting fatty acid binding proteins. Eur J Med Chem, 154, 2018
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6BBU
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![BU of 6bbu by Molmil](/molmil-images/mine/6bbu) | Crystal Structure of JAK1 in complex with compound 25 | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 | Authors: | Han, S. | Deposit date: | 2017-10-19 | Release date: | 2018-01-17 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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6YAT
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![BU of 6yat by Molmil](/molmil-images/mine/6yat) | Crystal structure of STK4 (MST1) in complex with compound 6 | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine, GLYCEROL, ... | Authors: | Chaikuad, A, Bata, N, Limpert, A.S, Lambert, L.J, Bakas, N.A, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-13 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia. J.Med.Chem., 65, 2022
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7FEM
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![BU of 7fem by Molmil](/molmil-images/mine/7fem) | SARS-CoV-2 B.1.1.7 S-ACE2 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Wen, Z.L, Zhu, Y, Sun, F. | Deposit date: | 2021-07-21 | Release date: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structure-based evidence for the enhanced transmissibility of the dominant SARS-CoV-2 B.1.1.7 variant (Alpha). Cell Discov, 7, 2021
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7FET
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![BU of 7fet by Molmil](/molmil-images/mine/7fet) | SARS-CoV-2 B.1.1.7 Spike Glycoprotein trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Wen, Z.L, Zhu, Y, Sun, F. | Deposit date: | 2021-07-21 | Release date: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structure-based evidence for the enhanced transmissibility of the dominant SARS-CoV-2 B.1.1.7 variant (Alpha). Cell Discov, 7, 2021
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6BBV
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![BU of 6bbv by Molmil](/molmil-images/mine/6bbv) | Crystal Structure of JAK2 in complex with compound 25 | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Han, S. | Deposit date: | 2017-10-19 | Release date: | 2018-01-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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7BQY
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![BU of 7bqy by Molmil](/molmil-images/mine/7bqy) | THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | Authors: | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | Deposit date: | 2020-03-26 | Release date: | 2020-04-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors. Nature, 582, 2020
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7FIV
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![BU of 7fiv by Molmil](/molmil-images/mine/7fiv) | Crystal structure of the complex formed by Wolbachia cytoplasmic incompatibility factors CidA and CidBND1-ND2 from wPip(Tunis) | Descriptor: | CidA_I gamma/2 protein, CidB_I b/2 protein | Authors: | Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T. | Deposit date: | 2021-08-01 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue. Nat Commun, 13, 2022
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7FIW
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![BU of 7fiw by Molmil](/molmil-images/mine/7fiw) | Crystal structure of the complex formed by Wolbachia cytoplasmic incompatibility factors CidAwMel(ST) and CidBND1-ND2 from wPip(Pel) | Descriptor: | ULP_PROTEASE domain-containing protein, bacteria factor 4,CidA I(Zeta/1) protein | Authors: | Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T. | Deposit date: | 2021-08-01 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue. Nat Commun, 13, 2022
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7FIU
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![BU of 7fiu by Molmil](/molmil-images/mine/7fiu) | Crystal structure of the DUB domain of Wolbachia cytoplasmic incompatibility factor CidB from wMel | Descriptor: | ULP_PROTEASE domain-containing protein | Authors: | Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T. | Deposit date: | 2021-08-01 | Release date: | 2022-04-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue. Nat Commun, 13, 2022
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7FIT
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![BU of 7fit by Molmil](/molmil-images/mine/7fit) | Crystal structure of Wolbachia cytoplasmic incompatibility factor CidA from wMel | Descriptor: | bacteria factor 1 | Authors: | Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T. | Deposit date: | 2021-08-01 | Release date: | 2022-04-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue. Nat Commun, 13, 2022
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5GGZ
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![BU of 5ggz by Molmil](/molmil-images/mine/5ggz) | Crystal structure of novel inhibitor bound with Hsp90 | Descriptor: | Heat shock protein HSP 90-alpha, [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone | Authors: | Chen, T.T, Li, J, Xu, Y.C. | Deposit date: | 2016-06-16 | Release date: | 2017-03-08 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.015 Å) | Cite: | Novel Tetrahydropyrido[4,3-d]pyrimidines as Potent Inhibitors of Chaperone Heat Shock Protein 90 J. Med. Chem., 59, 2016
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6CHM
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6CCK
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![BU of 6cck by Molmil](/molmil-images/mine/6cck) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCQ
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6CHL
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![BU of 6chl by Molmil](/molmil-images/mine/6chl) | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CHQ
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![BU of 6chq by Molmil](/molmil-images/mine/6chq) | Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Descriptor: | 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6K32
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![BU of 6k32 by Molmil](/molmil-images/mine/6k32) | RdRp complex | Descriptor: | 2'-O-methyladenosine 5'-(dihydrogen phosphate), 7-METHYLGUANOSINE, DIPHOSPHATE, ... | Authors: | Li, X.W. | Deposit date: | 2019-05-16 | Release date: | 2019-11-20 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of RdRps Within a Transcribing dsRNA Virus Provides Insights Into the Mechanisms of RNA Synthesis. J.Mol.Biol., 432, 2020
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5WNW
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![BU of 5wnw by Molmil](/molmil-images/mine/5wnw) | Chaperone Spy bound to Im7 6-45 ensemble | Descriptor: | CHLORIDE ION, Colicin-E7 immunity protein, IMIDAZOLE, ... | Authors: | Horowitz, S, Salmon, L, Koldewey, P, Ahlstrom, L.S, Martin, R, Xu, Q, Afonine, P.V, Trievel, R.C, Brooks, C.L, Bardwell, J.C.A. | Deposit date: | 2017-08-01 | Release date: | 2017-08-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Visualizing chaperone-assisted protein folding. Nat. Struct. Mol. Biol., 23, 2016
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6CHN
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![BU of 6chn by Molmil](/molmil-images/mine/6chn) | Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate | Descriptor: | DI(HYDROXYETHYL)ETHER, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CCM
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![BU of 6ccm by Molmil](/molmil-images/mine/6ccm) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
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6CCS
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6CHO
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![BU of 6cho by Molmil](/molmil-images/mine/6cho) | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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