5F9D
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![BU of 5f9d by Molmil](/molmil-images/mine/5f9d) | Blood group antigen binding adhesin BabA of Helicobacter pylori strain P436 in complex with Lewis b blood group B heptasaccharide | Descriptor: | Adhesin binding fucosylated histo-blood group antigen,Adhesin,Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | Deposit date: | 2015-12-09 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori. Cell Host Microbe, 19, 2016
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8HUS
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![BU of 8hus by Molmil](/molmil-images/mine/8hus) | Crystal structure of SARS main protease in complex with S217622 | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Lin, C, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
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5V6K
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![BU of 5v6k by Molmil](/molmil-images/mine/5v6k) | Crystal Structure of the Second beta-Prism Domain of RbmC from V. cholerae Bound to N-acetylglucosaminyl-beta-1,2-mannose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, GLYCEROL, Hemolysin-related protein | Authors: | De, S, Kaus, K, Sinclair, S, Case, B.C, Olson, R. | Deposit date: | 2017-03-16 | Release date: | 2018-01-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of mammalian glycan targeting by Vibrio cholerae cytolysin and biofilm proteins. PLoS Pathog., 14, 2018
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5FBI
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![BU of 5fbi by Molmil](/molmil-images/mine/5fbi) | COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3b | Descriptor: | 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid, Complement factor D, GLYCEROL | Authors: | Ostermann, N, Zink, F. | Deposit date: | 2015-12-14 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol., 12, 2016
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5UIO
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![BU of 5uio by Molmil](/molmil-images/mine/5uio) | |
8HUV
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![BU of 8huv by Molmil](/molmil-images/mine/8huv) | Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with S217622 | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Zeng, P, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
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5WGK
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8HUU
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![BU of 8huu by Molmil](/molmil-images/mine/8huu) | Crystal structure of HCoV-NL63 main protease with S217622 | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Zeng, X.Y, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
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5V91
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![BU of 5v91 by Molmil](/molmil-images/mine/5v91) | Crystal structure of fosfomycin resistance protein from Klebsiella pneumoniae | Descriptor: | Fosfomycin resistance protein, ZINC ION | Authors: | Klontz, E, Guenther, S, Silverstein, Z, Sundberg, E. | Deposit date: | 2017-03-22 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure and Dynamics of FosA-Mediated Fosfomycin Resistance in Klebsiella pneumoniae and Escherichia coli. Antimicrob. Agents Chemother., 61, 2017
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8HUT
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![BU of 8hut by Molmil](/molmil-images/mine/8hut) | Crystal structure of MERS main protease in complex with S217622 | Descriptor: | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ORF1a | Authors: | Lin, C, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
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5WR7
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![BU of 5wr7 by Molmil](/molmil-images/mine/5wr7) | Crystal structure of Trk-A complexed with a selective inhibitor CH7057288 | Descriptor: | High affinity nerve growth factor receptor, N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide | Authors: | Tanaka, H, Blaesse, M, Augustin, M, Goesser, C. | Deposit date: | 2016-11-30 | Release date: | 2017-12-06 | Last modified: | 2018-12-19 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Selective TRK Inhibitor CH7057288 against TRK Fusion-Driven Cancer. Mol. Cancer Ther., 17, 2018
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5VB7
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![BU of 5vb7 by Molmil](/molmil-images/mine/5vb7) | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an agonist and SRC2 peptide | Descriptor: | N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea, Nuclear receptor ROR-gamma, SRC2 chimera, ... | Authors: | Li, X. | Deposit date: | 2017-03-28 | Release date: | 2017-06-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.335 Å) | Cite: | Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors. J. Biol. Chem., 292, 2017
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8HGA
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7US8
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![BU of 7us8 by Molmil](/molmil-images/mine/7us8) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)butyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-04-23 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7UAN
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![BU of 7uan by Molmil](/molmil-images/mine/7uan) | Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-03-13 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6969 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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5F7W
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![BU of 5f7w by Molmil](/molmil-images/mine/5f7w) | Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex with blood group B Lewis b heptasaccharide | Descriptor: | Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | Deposit date: | 2015-12-08 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori. Cell Host Microbe, 19, 2016
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7UYF
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![BU of 7uyf by Molmil](/molmil-images/mine/7uyf) | Human PRMT5:MEP50 structure with Fragment 4 and MTA Bound | Descriptor: | 4-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ... | Authors: | Gunn, R.J, Lawson, J.D, Smith, C.R. | Deposit date: | 2022-05-06 | Release date: | 2022-10-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
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7UAM
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![BU of 7uam by Molmil](/molmil-images/mine/7uam) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-03-13 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.837 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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5FI8
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![BU of 5fi8 by Molmil](/molmil-images/mine/5fi8) | Crystal structure of plasmodium falciparum dihydroorotate dehydrogenase bounded with DSM422 (Tetrahydro-2-naphthyl and 2-indanyl triazolopyrimidine) | Descriptor: | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Deng, X, Kokkonda, S, Tomchick, D, Phillips, M. | Deposit date: | 2015-12-22 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Tetrahydro-2-naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity. J.Med.Chem., 59, 2016
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7UAO
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![BU of 7uao by Molmil](/molmil-images/mine/7uao) | Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-03-13 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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8HIA
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![BU of 8hia by Molmil](/molmil-images/mine/8hia) | |
6VVX
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![BU of 6vvx by Molmil](/molmil-images/mine/6vvx) | Mycobacterium tuberculosis WT RNAP transcription initiation intermediate structure with Sorangicin | Descriptor: | DNA (63-MER), DNA (65-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lilic, M, Boyaci, H, Chen, J, Campbell, E.A, Darst, S.A. | Deposit date: | 2020-02-18 | Release date: | 2020-10-21 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.39 Å) | Cite: | The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase. Proc.Natl.Acad.Sci.USA, 117, 2020
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5WDJ
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![BU of 5wdj by Molmil](/molmil-images/mine/5wdj) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, CALCIUM ION, ... | Authors: | Khan, J.A. | Deposit date: | 2017-07-05 | Release date: | 2018-04-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Triazolopyrimidines identified as reversible myeloperoxidase inhibitors. Medchemcomm, 8, 2017
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7US7
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![BU of 7us7 by Molmil](/molmil-images/mine/7us7) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)but-1-yn-1-yl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-04-23 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7AOY
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![BU of 7aoy by Molmil](/molmil-images/mine/7aoy) | |