6IMV
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![BU of 6imv by Molmil](/molmil-images/mine/6imv) | The complex structure of endo-beta-1,2-glucanase from Talaromyces funiculosus with sophorose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Tanaka, N, Nakajima, M, Narukawa-Nara, M, Matsunaga, H, Kamisuki, S, Aramasa, H, Takahashi, Y, Sugimoto, N, Abe, K, Miyanaga, A, Yamashita, T, Sugawara, F, Kamakura, T, Komba, S, Nakai, H, Taguchi, H. | Deposit date: | 2018-10-23 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification, characterization, and structural analyses of a fungal endo-beta-1,2-glucanase reveal a new glycoside hydrolase family. J.Biol.Chem., 294, 2019
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7UO7
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![BU of 7uo7 by Molmil](/molmil-images/mine/7uo7) | SARS-CoV-2 replication-transcription complex bound to ATP, in a pre-catalytic state | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Non-structural protein 7, ... | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | Deposit date: | 2022-04-12 | Release date: | 2022-11-30 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase. Nature, 614, 2023
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8DPY
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6SG8
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![BU of 6sg8 by Molmil](/molmil-images/mine/6sg8) | Structure of Sosuga virus receptor binding protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | Authors: | Bowden, T.A, Stelfox, A.J. | Deposit date: | 2019-08-02 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A structure-based rationale for sialic acid independent host-cell entry of Sosuga virus. Proc.Natl.Acad.Sci.USA, 116, 2019
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5H2I
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![BU of 5h2i by Molmil](/molmil-images/mine/5h2i) | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 110 ns after photoexcitation | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | Deposit date: | 2016-10-15 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin Science, 354, 2016
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8DXI
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![BU of 8dxi by Molmil](/molmil-images/mine/8dxi) | HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol at multiple sites | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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6SAO
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![BU of 6sao by Molmil](/molmil-images/mine/6sao) | Structural and functional characterisation of three novel fungal amylases with enhanced stability and pH tolerance | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, ... | Authors: | Roth, C, Moroz, O.V, Turkenburg, J.P, Blagova, E, Waterman, J, Ariza, A, Ming, L, Tianqi, S, Andersen, C, Davies, G.J, Wilson, K.S. | Deposit date: | 2019-07-17 | Release date: | 2019-10-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural and Functional Characterization of Three Novel Fungal Amylases with Enhanced Stability and pH Tolerance. Int J Mol Sci, 20, 2019
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7N46
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6VGI
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![BU of 6vgi by Molmil](/molmil-images/mine/6vgi) | Crystal Structures of FLAP bound to MK-866 | Descriptor: | 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid, 5-lipoxygenase-activating protein, SULFATE ION | Authors: | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | Deposit date: | 2020-01-08 | Release date: | 2020-12-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP). Biochim Biophys Acta Gen Subj, 1865, 2020
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5KLI
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![BU of 5kli by Molmil](/molmil-images/mine/5kli) | Rhodobacter sphaeroides bc1 with stigmatellin and antimycin | Descriptor: | (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE, (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]AMINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL (2S)-2-METHYLBUTANOATE, Cytochrome b, ... | Authors: | Xia, D, Esser, L, Zhou, F, Tang, W.K, Yu, C.A. | Deposit date: | 2016-06-24 | Release date: | 2016-10-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.996 Å) | Cite: | Hydrogen Bonding to the Substrate Is Not Required for Rieske Iron-Sulfur Protein Docking to the Quinol Oxidation Site of Complex III. J.Biol.Chem., 291, 2016
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5XIK
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![BU of 5xik by Molmil](/molmil-images/mine/5xik) | Crystal Structure of Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in complex with tetrahydro quinazolinone febrifugine | Descriptor: | 3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Jain, V, Manickam, Y, Sharma, A. | Deposit date: | 2017-04-26 | Release date: | 2018-03-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Targeting Prolyl-tRNA Synthetase to Accelerate Drug Discovery against Malaria, Leishmaniasis, Toxoplasmosis, Cryptosporidiosis, and Coccidiosis Structure, 25, 2017
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7QZX
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![BU of 7qzx by Molmil](/molmil-images/mine/7qzx) | Human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide | Descriptor: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2022-02-01 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem, 37, 2022
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6FAO
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![BU of 6fao by Molmil](/molmil-images/mine/6fao) | Discovery and characterization of a thermostable GH6 endoglucanase from a compost metagenome | Descriptor: | 1,2-ETHANEDIOL, Glycoside hydrolase family 6, SULFATE ION | Authors: | Jensen, M.S, Fredriksen, L, MacKenzie, A.K, Pope, P.B, Chylenski, P, Leiros, I, Williamson, A.K, Christopeit, T, Ostby, H, Vaaje-Kolstad, G, Eijsink, V.G.H. | Deposit date: | 2017-12-15 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Discovery and characterization of a thermostable two-domain GH6 endoglucanase from a compost metagenome. PLoS ONE, 13, 2018
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7R1X
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![BU of 7r1x by Molmil](/molmil-images/mine/7r1x) | human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide | Descriptor: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Angeli, A, Ferraroni, M. | Deposit date: | 2022-02-03 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem, 37, 2022
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8DXL
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![BU of 8dxl by Molmil](/molmil-images/mine/8dxl) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8AJZ
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![BU of 8ajz by Molmil](/molmil-images/mine/8ajz) | Serial femtosecond crystallography structure of CO bound ba3- type cytochrome c oxidase at 2 milliseconds after irradiation by a 532 nm laser | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CARBON MONOXIDE, COPPER (II) ION, ... | Authors: | Safari, C, Ghosh, S, Andersson, R, Johannesson, J, Donoso, A.V, Bath, P, Bosman, R, Dahl, P, Nango, E, Tanaka, R, Zoric, D, Svensson, E, Nakane, T, Iwata, S, Neutze, R, Branden, G. | Deposit date: | 2022-07-29 | Release date: | 2023-08-16 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Time-resolved serial crystallography to track the dynamics of carbon monoxide in the active site of cytochrome c oxidase. Sci Adv, 9, 2023
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4YNE
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![BU of 4yne by Molmil](/molmil-images/mine/4yne) | (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | Descriptor: | 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine, GLYCEROL, High affinity nerve growth factor receptor, ... | Authors: | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | Deposit date: | 2015-03-09 | Release date: | 2015-06-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.0229 Å) | Cite: | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors. Acs Med.Chem.Lett., 6, 2015
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6IVK
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![BU of 6ivk by Molmil](/molmil-images/mine/6ivk) | Crystal structure of a membrane protein G175A | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | Authors: | Kittredge, A, Fukuda, F, Zhang, Y, Yang, T. | Deposit date: | 2018-12-04 | Release date: | 2019-11-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Dual Ca2+-dependent gates in human Bestrophin1 underlie disease-causing mechanisms of gain-of-function mutations. Commun Biol, 2, 2019
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8Q7R
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![BU of 8q7r by Molmil](/molmil-images/mine/8q7r) | Ubiquitin ligation to substrate by a cullin-RING E3 ligase & Cdc34: NEDD8-CUL2-RBX1-ELOB/C-FEM1C with trapped UBE2R2~donor UB-Sil1 peptide | Descriptor: | 5-azanyl-1-oxidanyl-pentan-2-one, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | Authors: | Liwocha, J, Prabu, J.R, Kleiger, G, Schulman, B.A. | Deposit date: | 2023-08-16 | Release date: | 2024-02-21 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.71 Å) | Cite: | Cullin-RING ligases employ geometrically optimized catalytic partners for substrate targeting. Mol.Cell, 84, 2024
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6FEB
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![BU of 6feb by Molmil](/molmil-images/mine/6feb) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1086 | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2017-12-31 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-1086 To be published
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5KJL
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![BU of 5kjl by Molmil](/molmil-images/mine/5kjl) | SMYD2 in complex with AZ378 | Descriptor: | N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ZINC ION | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
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8DXE
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![BU of 8dxe by Molmil](/molmil-images/mine/8dxe) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | Descriptor: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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6I4I
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![BU of 6i4i by Molmil](/molmil-images/mine/6i4i) | Crystal Structure of Plasmodium falciparum actin I (F54Y mutant) in the Mg-K-ADP-AlFn state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, Actin-1, ... | Authors: | Kumpula, E.-P, Lopez, A.J, Tajedin, L, Han, H, Kursula, I. | Deposit date: | 2018-11-09 | Release date: | 2019-06-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Atomic view into Plasmodium actin polymerization, ATP hydrolysis, and fragmentation. Plos Biol., 17, 2019
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7NEN
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5XMT
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![BU of 5xmt by Molmil](/molmil-images/mine/5xmt) | Plasmodium vivax SHMT bound with PLP-glycine and GS380 | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-05-16 | Release date: | 2017-11-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs Chemistry, 23, 2017
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