3ZXH
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![BU of 3zxh by Molmil](/molmil-images/mine/3zxh) | |
6W89
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![BU of 6w89 by Molmil](/molmil-images/mine/6w89) | Structure of DNMT3A (R882H) in complex with CGA DNA | Descriptor: | CGA DNA (25-MER), CITRIC ACID, DNA (cytosine-5)-methyltransferase 3-like, ... | Authors: | Anteneh, H, Song, J. | Deposit date: | 2020-03-20 | Release date: | 2020-04-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.499 Å) | Cite: | Structural basis for impairment of DNA methylation by the DNMT3A R882H mutation. Nat Commun, 11, 2020
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6W8J
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![BU of 6w8j by Molmil](/molmil-images/mine/6w8j) | Structure of DNMT3A (R882H) in complex with CAG DNA | Descriptor: | CAG DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3A, ... | Authors: | Anteneh, H, Song, J. | Deposit date: | 2020-03-20 | Release date: | 2020-04-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.445 Å) | Cite: | Structural basis for impairment of DNA methylation by the DNMT3A R882H mutation. Nat Commun, 11, 2020
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6W8D
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![BU of 6w8d by Molmil](/molmil-images/mine/6w8d) | Structure of DNMT3A (R882H) in complex with CGT DNA | Descriptor: | CGT DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3A, ... | Authors: | Anteneh, H, Song, J. | Deposit date: | 2020-03-20 | Release date: | 2020-04-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.598 Å) | Cite: | Structural basis for impairment of DNA methylation by the DNMT3A R882H mutation. Nat Commun, 11, 2020
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7JLT
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![BU of 7jlt by Molmil](/molmil-images/mine/7jlt) | Crystal Structure of SARS-CoV-2 NSP7-NSP8 complex. | Descriptor: | Non-structural protein 7, Non-structural protein 8 | Authors: | Biswal, M, Hai, R, Song, J. | Deposit date: | 2020-07-30 | Release date: | 2020-08-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Two conserved oligomer interfaces of NSP7 and NSP8 underpin the dynamic assembly of SARS-CoV-2 RdRP. Nucleic Acids Res., 49, 2021
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6W8B
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![BU of 6w8b by Molmil](/molmil-images/mine/6w8b) | Structure of DNMT3A in complex with CGA DNA | Descriptor: | CGA DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3A, ... | Authors: | Anteneh, H, Song, J. | Deposit date: | 2020-03-20 | Release date: | 2020-04-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for impairment of DNA methylation by the DNMT3A R882H mutation. Nat Commun, 11, 2020
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4O1G
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![BU of 4o1g by Molmil](/molmil-images/mine/4o1g) | MTB adenosine kinase in complex with gamma-Thio-ATP | Descriptor: | Adenosine kinase, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SODIUM ION | Authors: | Dostal, J, Brynda, J, Hocek, M, Pichova, I. | Deposit date: | 2013-12-15 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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7AS0
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![BU of 7as0 by Molmil](/molmil-images/mine/7as0) | Influenza A PB2 in complex with VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, BROMIDE ION, Polymerase basic protein 2 | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-10-26 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS1
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![BU of 7as1 by Molmil](/molmil-images/mine/7as1) | Influenza A PB2 (F404Y mutation) in complex with VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, CHLORIDE ION, Polymerase basic protein 2 | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-10-26 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS2
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![BU of 7as2 by Molmil](/molmil-images/mine/7as2) | Influenza A PB2 (M431 mutation) in complex with VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2 | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-10-26 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS3
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![BU of 7as3 by Molmil](/molmil-images/mine/7as3) | Influenza A PB2 (H357N mutation) in complex with VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2 | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-10-26 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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6MVP
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![BU of 6mvp by Molmil](/molmil-images/mine/6mvp) | HCV NS5B 1b N316 bound to Compound 18 | Descriptor: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
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6MVO
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![BU of 6mvo by Molmil](/molmil-images/mine/6mvo) | HCV NS5B 1A Y316 bound to Compound 49 | Descriptor: | 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, SULFATE ION | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
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6MVK
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![BU of 6mvk by Molmil](/molmil-images/mine/6mvk) | HCV NS5B 1b N316 bound to Compound 18 | Descriptor: | (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
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3DQS
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![BU of 3dqs by Molmil](/molmil-images/mine/3dqs) | Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | Authors: | Igarashi, J, Li, H, Poulos, T.L. | Deposit date: | 2008-07-09 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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3B3P
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![BU of 3b3p by Molmil](/molmil-images/mine/3b3p) | Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine, ... | Authors: | Igarashi, J, Li, H, Poulos, T.L. | Deposit date: | 2007-10-22 | Release date: | 2008-11-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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4O1L
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![BU of 4o1l by Molmil](/molmil-images/mine/4o1l) | Human Adenosine Kinase in complex with inhibitor | Descriptor: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine kinase, MAGNESIUM ION | Authors: | Brynda, J, Dostal, J, Pichova, I, Hodcek, M. | Deposit date: | 2013-12-16 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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7UOV
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![BU of 7uov by Molmil](/molmil-images/mine/7uov) | |
7UOT
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![BU of 7uot by Molmil](/molmil-images/mine/7uot) | Native Lassa glycoprotein in complex with neutralizing antibodies 8.9F and 37.2D | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, 37.2D heavy chain (variable domain), ... | Authors: | Li, H, Saphire, E.O. | Deposit date: | 2022-04-13 | Release date: | 2022-11-02 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | A cocktail of protective antibodies subverts the dense glycan shield of Lassa virus. Sci Transl Med, 14, 2022
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3DQR
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![BU of 3dqr by Molmil](/molmil-images/mine/3dqr) | Structure of neuronal NOS D597N/M336V mutant heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine, ... | Authors: | Igarashi, J, Li, H, Poulos, T.L. | Deposit date: | 2008-07-09 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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3DQT
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![BU of 3dqt by Molmil](/molmil-images/mine/3dqt) | Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | Authors: | Igarashi, J, Li, H, Poulos, T.L. | Deposit date: | 2008-07-09 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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8W4U
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![BU of 8w4u by Molmil](/molmil-images/mine/8w4u) | human KCNQ2-CaM in complex with PIP2 and HN37 | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-08-25 | Release date: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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6QBG
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![BU of 6qbg by Molmil](/molmil-images/mine/6qbg) | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14 | Descriptor: | (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | Deposit date: | 2018-12-21 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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6QBH
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![BU of 6qbh by Molmil](/molmil-images/mine/6qbh) | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33 | Descriptor: | (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | Deposit date: | 2018-12-21 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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6QCB
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![BU of 6qcb by Molmil](/molmil-images/mine/6qcb) | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | Descriptor: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | Deposit date: | 2018-12-27 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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