6UIA
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3RCK
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![BU of 3rck by Molmil](/molmil-images/mine/3rck) | Human Cyclophilin D Complexed with a Fragment | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, piperazine-1-carbaldehyde | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | Deposit date: | 2011-03-31 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities. Nat Commun, 7, 2016
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6UJZ
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![BU of 6ujz by Molmil](/molmil-images/mine/6ujz) | HIV-1 wild-type reverse transcriptase-DNA complex with (+)-FTC-TP | Descriptor: | MAGNESIUM ION, SULFATE ION, [[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate, ... | Authors: | Lansdon, E.B. | Deposit date: | 2019-10-03 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55642557 Å) | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance. Commun Biol, 2, 2019
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3DTP
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![BU of 3dtp by Molmil](/molmil-images/mine/3dtp) | Tarantula heavy meromyosin obtained by flexible docking to Tarantula muscle thick filament Cryo-EM 3D-MAP | Descriptor: | Myosin II regulatory light chain, Myosin light polypeptide 6, Myosin-11,Myosin-7 | Authors: | Alamo, L, Wriggers, W, Pinto, A, Bartoli, F, Salazar, L, Zhao, F.Q, Craig, R, Padron, R. | Deposit date: | 2008-07-15 | Release date: | 2008-10-07 | Last modified: | 2020-01-29 | Method: | ELECTRON MICROSCOPY (20 Å) | Cite: | Three-Dimensional Reconstruction of Tarantula Myosin Filaments Suggests How Phosphorylation May Regulate Myosin Activity J.Mol.Biol., 384, 2008
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6KTM
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2W26
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![BU of 2w26 by Molmil](/molmil-images/mine/2w26) | Factor Xa in complex with BAY59-7939 | Descriptor: | 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION | Authors: | Roehrig, S, Straub, A, Pohlmann, J, Lampe, T, Pernerstorfer, J, Schlemmer, K, Reinemer, P, Perzborn, E, Schaefer, M. | Deposit date: | 2008-10-24 | Release date: | 2008-11-11 | Last modified: | 2021-04-28 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of the Novel Antithrombotic Agent 5-Chloro-N-({(5S)-2-Oxo-3- [4-(3-Oxomorpholin-4-Yl)Phenyl]-1,3-Oxazolidin-5-Yl}Methyl)Thiophene-2- Carboxamide (Bay 59-7939): An Oral, Direct Factor Xa Inhibitor. J.Med.Chem., 48, 2005
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3SRQ
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![BU of 3srq by Molmil](/molmil-images/mine/3srq) | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | Descriptor: | 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Hilgers, M. | Deposit date: | 2011-07-07 | Release date: | 2011-08-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines. Bioorg.Med.Chem.Lett., 21, 2011
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2W72
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![BU of 2w72 by Molmil](/molmil-images/mine/2w72) | DEOXYGENATED STRUCTURE OF A DISTAL SITE HEMOGLOBIN MUTANT PLUS XE | Descriptor: | HUMAN HEMOGLOBIN A, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Miele, A.E, Draghi, F, Sciara, G, Johnson, K.A, Renzi, F, Vallone, B, Brunori, M, Savino, C. | Deposit date: | 2008-12-19 | Release date: | 2009-04-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Pattern of Cavities in Globins: The Case of Human Hemoglobin. Biopolymers, 91, 2009
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3H03
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3SU2
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![BU of 3su2 by Molmil](/molmil-images/mine/3su2) | Crystal structure of NS3/4A protease variant A156T in complex with danoprevir | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.496 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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3SV6
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![BU of 3sv6 by Molmil](/molmil-images/mine/3sv6) | Crystal structure of NS3/4A protease in complex with Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, GLYCEROL, NS3 protease, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-12 | Release date: | 2012-09-05 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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6UJ1
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![BU of 6uj1 by Molmil](/molmil-images/mine/6uj1) | BACE2 mutant in complex with a macrocyclic compound | Descriptor: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 2 | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | Deposit date: | 2019-10-02 | Release date: | 2020-10-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors. Acs Chem Neurosci, 12, 2021
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6UIT
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![BU of 6uit by Molmil](/molmil-images/mine/6uit) | HIV-1 wild-type reverse transcriptase-DNA complex with dCTP | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA primer, DNA template, ... | Authors: | Lansdon, E.B. | Deposit date: | 2019-10-01 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.80607414 Å) | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance. Commun Biol, 2, 2019
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6L40
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![BU of 6l40 by Molmil](/molmil-images/mine/6l40) | 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, [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid | Authors: | Luo, Y.F, Bao, R, Ju, Y, He, L.H. | Deposit date: | 2019-10-15 | Release date: | 2020-07-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.209 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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2W5L
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![BU of 2w5l by Molmil](/molmil-images/mine/2w5l) | RNASE A-NADP COMPLEX | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, RIBONUCLEASE PANCREATIC | Authors: | Chavali, G.B, Holloway, D.E, Baker, M.D, Acharya, K.R. | Deposit date: | 2008-12-10 | Release date: | 2009-02-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Influence of Naturally-Occurring 5'-Pyrophosphate-Linked Substituents on the Binding of Adenylic Inhibitors to Ribonuclease A: An X-Ray Crystallographic Study. Biopolymers, 91, 2009
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6UI9
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6UK0
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![BU of 6uk0 by Molmil](/molmil-images/mine/6uk0) | HIV-1 M184V reverse transcriptase-DNA complex | Descriptor: | MAGNESIUM ION, Primer DNA, SULFATE ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2019-10-03 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75695229 Å) | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance. Commun Biol, 2, 2019
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2W1K
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![BU of 2w1k by Molmil](/molmil-images/mine/2w1k) | Crystal Structure of Sortase C-3 (SRTC-3) from Streptococcus pneumoniae | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PUTATIVE SORTASE | Authors: | Manzano, C, Contreras-Martel, C, El Mortaji, L, Izore, T, Fenel, D, Vernet, T, Schoehn, G, Di Guilmi, A.M, Dessen, A. | Deposit date: | 2008-10-17 | Release date: | 2008-12-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Sortase-Mediated Pilus Fiber Biogenesis in Streptococcus Pneumoniae. Structure, 16, 2008
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6JBT
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![BU of 6jbt by Molmil](/molmil-images/mine/6jbt) | Complex structure of toripalimab-Fab and PD-1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain, ... | Authors: | Guo, L, Tan, S, Chai, Y, Qi, J, Gao, G.F, Yan, J. | Deposit date: | 2019-01-26 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Glycosylation-independent binding of monoclonal antibody toripalimab to FG loop of PD-1 for tumor immune checkpoint therapy. Mabs, 11, 2019
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2WH5
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![BU of 2wh5 by Molmil](/molmil-images/mine/2wh5) | Crystal structure of human acyl-CoA binding domain 4 complexed with stearoyl-CoA | Descriptor: | ACYL-COA-BINDING DOMAIN-CONTAINING PROTEIN 4, COENZYME A, STEARIC ACID, ... | Authors: | Yue, W.W, Shafqat, N, Ugochukwu, E, Savitsky, P, Johansson, C, Salah, E, Roos, A.K, Chaikuad, A, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | Deposit date: | 2009-04-30 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structure of Human Acyl-Coa Binding Domain 4 To be Published
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2WHH
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![BU of 2whh by Molmil](/molmil-images/mine/2whh) | HIV-1 protease tethered dimer Q-product complex along with nucleophilic water molecule | Descriptor: | GLUTAMIC ACID, PARA-NITROPHENYLALANINE, POL PROTEIN | Authors: | Prashar, V, Bihani, S, Das, A, Ferrer, J.L, Hosur, M.V. | Deposit date: | 2009-05-05 | Release date: | 2009-12-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Catalytic Water Co-Existing with a Product Peptide in the Active Site of HIV-1 Protease Revealed by X- Ray Structure Analysis. Plos One, 4, 2009
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6JP5
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![BU of 6jp5 by Molmil](/molmil-images/mine/6jp5) | Rabbit Cav1.1-Nifedipine Complex | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Huang, G, Wu, J, Yan, N. | Deposit date: | 2019-03-25 | Release date: | 2019-06-12 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Molecular Basis for Ligand Modulation of a Mammalian Voltage-Gated Ca2+Channel. Cell, 177, 2019
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3SU4
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![BU of 3su4 by Molmil](/molmil-images/mine/3su4) | Crystal structure of NS3/4A protease variant R155K in complex with vaniprevir | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease,NS4A protein, SULFATE ION, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.255 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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3SV8
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![BU of 3sv8 by Molmil](/molmil-images/mine/3sv8) | Crystal structure of NS3/4A protease variant D168A in complex with Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, GLYCEROL, NS3 protease, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-12 | Release date: | 2012-09-05 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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2X4R
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![BU of 2x4r by Molmil](/molmil-images/mine/2x4r) | Crystal structure of MHC CLass I HLA-A2.1 bound to Cytomegalovirus (CMV) pp65 epitope | Descriptor: | 65 KDA PHOSPHOPROTEIN, BETA-2-MICROGLOBULIN, GLYCEROL, ... | Authors: | Celie, P.H.N, Toebes, M, Rodenko, B, Ovaa, H, Perrakis, A, Schumacher, T.N.M. | Deposit date: | 2010-02-02 | Release date: | 2010-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Uv-Induced Ligand Exchange in Mhc Class I Protein Crystals. J.Am.Chem.Soc., 131, 2009
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