6UKU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uku by Molmil](/molmil-images/mine/6uku) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 3 | Descriptor: | 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid), fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
6UL0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ul0 by Molmil](/molmil-images/mine/6ul0) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 4 | Descriptor: | 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
6UKV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ukv by Molmil](/molmil-images/mine/6ukv) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 9 | Descriptor: | 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
6XQW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xqw by Molmil](/molmil-images/mine/6xqw) | Crystal Structure of MaliM03 Fab in complex with Pfmsp1-19 | Descriptor: | MaliM03 Fab Heavy Chain, MaliM03 Fab Light Chain, Pfmsp1-19 | Authors: | Singh, S, Pancera, M. | Deposit date: | 2020-07-10 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.991 Å) | Cite: | Multimeric antibodies from antigen-specific human IgM+ memory B cells restrict Plasmodium parasites. J.Exp.Med., 218, 2021
|
|
6UKX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ukx by Molmil](/molmil-images/mine/6ukx) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 11 | Descriptor: | 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid), fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
6UKZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ukz by Molmil](/molmil-images/mine/6ukz) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 6 | Descriptor: | 4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
7V29
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7v29 by Molmil](/molmil-images/mine/7v29) | Crystal structure of FGFR4 with a dual-warhead covalent inhhibitor | Descriptor: | Fibroblast growth factor receptor 4, N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide, SULFATE ION | Authors: | Chen, X.J, Jiang, L.Y, Dai, S.Y, Qu, L.Z, Chen, Y.H. | Deposit date: | 2021-08-07 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | Structure-based design of a dual-warhead covalent inhibitor of FGFR4. Commun Chem, 5, 2022
|
|
6UKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uky by Molmil](/molmil-images/mine/6uky) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 12 | Descriptor: | 4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
6UKW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ukw by Molmil](/molmil-images/mine/6ukw) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 10 | Descriptor: | 4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
|
|
6WN2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wn2 by Molmil](/molmil-images/mine/6wn2) | |
3DPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dpk by Molmil](/molmil-images/mine/3dpk) | cFMS tyrosine kinase in complex with a pyridopyrimidinone inhibitor | Descriptor: | 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, Macrophage colony-stimulating factor 1 receptor, Fibroblast growth factor receptor 1, ... | Authors: | Schubert, C. | Deposit date: | 2008-07-08 | Release date: | 2009-02-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyrido[2,3-d]pyrimidin-5-ones: a novel class of antiinflammatory macrophage colony-stimulating factor-1 receptor inhibitors J.Med.Chem., 52, 2009
|
|
5I3X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i3x by Molmil](/molmil-images/mine/5i3x) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|
5J87
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j87 by Molmil](/molmil-images/mine/5j87) | |
7N64
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n64 by Molmil](/molmil-images/mine/7n64) | SARS-CoV-2 Spike (2P) in complex with G32R7 Fab (RBD and NTD local reconstruction) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, G32R7 Fab heavy chain, ... | Authors: | Windsor, I.W, Jenni, S, Tong, P, Gautam, A.K, Wesemann, D.R, Harrison, S.C. | Deposit date: | 2021-06-07 | Release date: | 2021-08-04 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike. Biorxiv, 2021
|
|
7N62
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n62 by Molmil](/molmil-images/mine/7n62) | SARS-CoV-2 Spike (2P) in complex with C12C9 Fab (NTD local reconstruction) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C12C9 Fab heavy chain, C12C9 Fab light chain, ... | Authors: | Windsor, I.W, Jenni, S, Bajic, G, Tong, P, Gautam, A.K, Wesemann, D.R, Harrison, S.C. | Deposit date: | 2021-06-07 | Release date: | 2021-08-04 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike. Biorxiv, 2021
|
|
6IJX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ijx by Molmil](/molmil-images/mine/6ijx) | Crystal Structure of AKR1C1 complexed with meclofenamic acid | Descriptor: | 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zheng, X, Zhao, Y, Zhang, L, Zhang, H, Chen, Y, Hu, X. | Deposit date: | 2018-10-12 | Release date: | 2019-10-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg.Med.Chem., 26, 2018
|
|
3EQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqp by Molmil](/molmil-images/mine/3eqp) | Crystal Structure of Ack1 with compound T95 | Descriptor: | Activated CDC42 kinase 1, CHLORIDE ION, N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide | Authors: | Liu, J, Wang, Z, Walker, N.P.C. | Deposit date: | 2008-10-01 | Release date: | 2008-12-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
6IDV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6idv by Molmil](/molmil-images/mine/6idv) | Peptide Asparaginyl Ligases from Viola yedoensis | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | El Sahili, A, Hu, S, Lescar, J. | Deposit date: | 2018-09-11 | Release date: | 2019-05-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural determinants for peptide-bond formation by asparaginyl ligases. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
5I3Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i3y by Molmil](/molmil-images/mine/5i3y) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | Descriptor: | Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|
5I3W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i3w by Molmil](/molmil-images/mine/5i3w) | |
6UYA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uya by Molmil](/molmil-images/mine/6uya) | Crystal structure of Compound 19 bound to IRAK4 | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION | Authors: | Kiefer, J.R, Bryan, M.C, Lupardus, P.J, Zarrin, A.A, Rajapaksa, N.S, Gobbi, A, Drobnick, J, Kolesnikov, A, Liang, J, Do, S. | Deposit date: | 2019-11-12 | Release date: | 2019-11-20 | Last modified: | 2020-04-01 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity. Acs Med.Chem.Lett., 11, 2020
|
|
3EQR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqr by Molmil](/molmil-images/mine/3eqr) | Crystal Structure of Ack1 with compound T74 | Descriptor: | Activated CDC42 kinase 1, CHLORIDE ION, N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine | Authors: | Liu, J, Wang, Z, Walker, N.P.C. | Deposit date: | 2008-10-01 | Release date: | 2008-12-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
5I3V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i3v by Molmil](/molmil-images/mine/5i3v) | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|
8ILH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ilh by Molmil](/molmil-images/mine/8ilh) | The crystal structure of dG(Se-Sp)-DNA:Pol X product binary complex | Descriptor: | 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE, DNA (5'-D(*CP*GP*GP*AP*TP*CP*C)-3'), MAGNESIUM ION, ... | Authors: | Qin, T, Gan, J.H, Huang, Z. | Deposit date: | 2023-03-03 | Release date: | 2024-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom. Int J Mol Sci, 24, 2023
|
|
8ILI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ili by Molmil](/molmil-images/mine/8ili) | The crystal structure of dG(Se-Rp)-DNA:Pol X product binary complex | Descriptor: | DNA (5'-D(*CP*GP*GP*AP*TP*CP*CP*(7S8))-3'), MAGNESIUM ION, Repair DNA polymerase X, ... | Authors: | Qin, T, Gan, J.H, Huang, Z. | Deposit date: | 2023-03-03 | Release date: | 2024-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom. Int J Mol Sci, 24, 2023
|
|