6ZX2
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![BU of 6zx2 by Molmil](/molmil-images/mine/6zx2) | OMPD-domain of human UMPS in complex with 6-carboxamido-UMP at 1.2 Angstroms resolution | Descriptor: | PROLINE, SULFATE ION, Uridine 5'-monophosphate synthase, ... | Authors: | Tittmann, K, Rindfleisch, S, Schimdt, T. | Deposit date: | 2020-07-29 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5-monophosphate decarboxylase catalysis Nat Catal, 5, 2022
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6ZX0
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![BU of 6zx0 by Molmil](/molmil-images/mine/6zx0) | OMPD-domain of human UMPS in complex with the substrate OMP at 1.25 Angstroms resolution | Descriptor: | GLYCEROL, OROTIDINE-5'-MONOPHOSPHATE, SULFATE ION, ... | Authors: | Tittmann, K, Rindfleisch, S, Krull, M. | Deposit date: | 2020-07-29 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5-monophosphate decarboxylase catalysis Nat Catal, 5, 2022
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7JXQ
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![BU of 7jxq by Molmil](/molmil-images/mine/7jxq) | EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063 | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2020-08-27 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | An allosteric inhibitor against the therapy-resistant mutant forms of EGFR in non-small cell lung cancer. Nat Cancer, 3, 2022
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7JXH
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![BU of 7jxh by Molmil](/molmil-images/mine/7jxh) | HER2 in complex with JBJ-08-178-01 | Descriptor: | (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide, Receptor tyrosine-protein kinase erbB-2 | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2020-08-27 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | A Novel HER2-Selective Kinase Inhibitor Is Effective in HER2 Mutant and Amplified Non-Small Cell Lung Cancer. Cancer Res., 82, 2022
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3IRW
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![BU of 3irw by Molmil](/molmil-images/mine/3irw) | Structure of a c-di-GMP riboswitch from V. cholerae | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), IRIDIUM HEXAMMINE ION, MAGNESIUM ION, ... | Authors: | Smith, K.D. | Deposit date: | 2009-08-24 | Release date: | 2009-11-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis of ligand binding by a c-di-GMP riboswitch. Nat.Struct.Mol.Biol., 16, 2009
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5X28
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![BU of 5x28 by Molmil](/molmil-images/mine/5x28) | Crystal structure of EGFR 696-1022 L858R in complex with SKLB(6) | Descriptor: | 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.952 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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5X2C
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![BU of 5x2c by Molmil](/molmil-images/mine/5x2c) | Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(5) | Descriptor: | 1,2-ETHANEDIOL, 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, CHLORIDE ION, ... | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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5X2F
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![BU of 5x2f by Molmil](/molmil-images/mine/5x2f) | Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(6) | Descriptor: | 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, Epidermal growth factor receptor | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-07 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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8PH4
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![BU of 8ph4 by Molmil](/molmil-images/mine/8ph4) | Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ... | Authors: | Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H. | Deposit date: | 2023-06-18 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies. Acs Chem.Biol., 19, 2024
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2IMW
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![BU of 2imw by Molmil](/molmil-images/mine/2imw) | Mechanism of Template-Independent Nucleotide Incorporation Catalyzed by a Template-Dependent DNA Polymerase | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*C)-3', ... | Authors: | Ling, H, Yang, W. | Deposit date: | 2006-10-05 | Release date: | 2007-01-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Mechanism of Template-independent Nucleotide Incorporation Catalyzed by a Template-dependent DNA Polymerase. J.Mol.Biol., 365, 2007
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7ULI
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![BU of 7uli by Molmil](/molmil-images/mine/7uli) | Apo HMG-CoA Reductase from Arabidopsis thaliana (HMG1) | Descriptor: | 3-hydroxy-3-methylglutaryl-coenzyme A reductase 1 | Authors: | Haywood, J, Bond, C.S. | Deposit date: | 2022-04-05 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A fungal tolerance trait and selective inhibitors proffer HMG-CoA reductase as a herbicide mode-of-action. Nat Commun, 13, 2022
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6AW2
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![BU of 6aw2 by Molmil](/molmil-images/mine/6aw2) | Crystal structure of the HopQ-CEACAM1 complex | Descriptor: | Carcinoembryonic antigen-related cell adhesion molecule 1, HopQ | Authors: | Bonsor, D.A, Sundberg, E.J. | Deposit date: | 2017-09-05 | Release date: | 2018-05-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | TheHelicobacter pyloriadhesin protein HopQ exploits the dimer interface of human CEACAMs to facilitate translocation of the oncoprotein CagA. EMBO J., 37, 2018
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4HZ0
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![BU of 4hz0 by Molmil](/molmil-images/mine/4hz0) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine, DNA topoisomerase 4 subunit B, MAGNESIUM ION | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | Deposit date: | 2012-11-14 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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6B05
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![BU of 6b05 by Molmil](/molmil-images/mine/6b05) | |
4KY4
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![BU of 4ky4 by Molmil](/molmil-images/mine/4ky4) | Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Aminopterin, ... | Authors: | Sharma, H, Anderson, K.S. | Deposit date: | 2013-05-28 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections. ACS Med Chem Lett, 4, 2013
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6AVZ
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![BU of 6avz by Molmil](/molmil-images/mine/6avz) | Crystal structure of the HopQ-CEACAM3 WT complex | Descriptor: | CALCIUM ION, Carcinoembryonic antigen-related cell adhesion molecule 3, HopQ, ... | Authors: | Bonsor, D.A, Sundberg, E.J. | Deposit date: | 2017-09-05 | Release date: | 2018-05-16 | Last modified: | 2018-07-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | TheHelicobacter pyloriadhesin protein HopQ exploits the dimer interface of human CEACAMs to facilitate translocation of the oncoprotein CagA. EMBO J., 37, 2018
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6AWM
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![BU of 6awm by Molmil](/molmil-images/mine/6awm) | PawL-Derived Peptide PLP-4 | Descriptor: | GLY-LEU-LEU-GLY-ILE-THR-ASP | Authors: | Fisher, M, Mylne, J.S, Howard, M.J. | Deposit date: | 2017-09-05 | Release date: | 2018-03-07 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A family of small, cyclic peptides buried in preproalbumin since the Eocene epoch. Plant Direct, 2, 2018
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6B03
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![BU of 6b03 by Molmil](/molmil-images/mine/6b03) | |
4HYP
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![BU of 4hyp by Molmil](/molmil-images/mine/4hyp) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | DNA gyrase subunit B, MAGNESIUM ION, N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-11-13 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HZ5
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![BU of 4hz5 by Molmil](/molmil-images/mine/4hz5) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity | Descriptor: | 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde, DNA topoisomerase IV, B subunit | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-11-14 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HZU
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![BU of 4hzu by Molmil](/molmil-images/mine/4hzu) | Structure of a bacterial energy-coupling factor transporter | Descriptor: | Energy-coupling factor transporter ATP-binding protein EcfA 1, Energy-coupling factor transporter ATP-binding protein EcfA 2, Energy-coupling factor transporter transmembrane protein EcfT, ... | Authors: | Wang, T.L, Fu, G.B, Pan, X.J, Shi, Y.G. | Deposit date: | 2012-11-15 | Release date: | 2013-04-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.53 Å) | Cite: | Structure of a bacterial energy-coupling factor transporter. Nature, 497, 2013
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6AW3
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![BU of 6aw3 by Molmil](/molmil-images/mine/6aw3) | Crystal structure of the HopQ-CEACAM3 L44Q complex | Descriptor: | Carcinoembryonic antigen-related cell adhesion molecule 3, HopQ | Authors: | Bonsor, D.A, Sundberg, E.J. | Deposit date: | 2017-09-05 | Release date: | 2018-05-16 | Last modified: | 2018-07-11 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | TheHelicobacter pyloriadhesin protein HopQ exploits the dimer interface of human CEACAMs to facilitate translocation of the oncoprotein CagA. EMBO J., 37, 2018
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4M59
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![BU of 4m59 by Molmil](/molmil-images/mine/4m59) | Crystal structure of the pentatricopeptide repeat protein PPR10 in complex with an 18-nt psaJ RNA element | Descriptor: | Chloroplast pentatricopeptide repeat protein 10, PHOSPHATE ION, psaJ RNA | Authors: | Yin, P, Li, Q, Yan, C, Liu, Y, Yan, N. | Deposit date: | 2013-08-08 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structural basis for the modular recognition of single-stranded RNA by PPR proteins. Nature, 504, 2013
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5WTK
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![BU of 5wtk by Molmil](/molmil-images/mine/5wtk) | Crystal structure of RNP complex | Descriptor: | CRISPR-associated endoribonuclease C2c2, RNA (58-MER) | Authors: | Liu, L, Wang, Y. | Deposit date: | 2016-12-13 | Release date: | 2017-02-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.651 Å) | Cite: | Two Distant Catalytic Sites Are Responsible for C2c2 RNase Activities Cell, 168, 2017
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5X27
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![BU of 5x27 by Molmil](/molmil-images/mine/5x27) | Crystal structure of EGFR 696-1022 L858R in complex with SKLB(5) | Descriptor: | 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Yun, C.H. | Deposit date: | 2017-01-31 | Release date: | 2018-02-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.952 Å) | Cite: | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget, 9, 2018
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