5I1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i1v by Molmil](/molmil-images/mine/5i1v) | |
4KXF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kxf by Molmil](/molmil-images/mine/4kxf) | |
5I1W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i1w by Molmil](/molmil-images/mine/5i1w) | Crystal structure of CrmK, a flavoenzyme involved in the shunt product recycling mechanism in caerulomycin biosynthesis | Descriptor: | 4-hydroxy[2,2'-bipyridine]-6-carbaldehyde, 6-(hydroxymethyl)[2,2'-bipyridin]-4-ol, CrmK, ... | Authors: | Picard, M.-E, Barma, J, Shi, R. | Deposit date: | 2016-02-07 | Release date: | 2017-02-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Biochemical and structural insights into flavoenzyme CrmK reveals a shunt product recycling mechanism in caerulomycin biosynthesis to be published
|
|
5H25
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h25 by Molmil](/molmil-images/mine/5h25) | EED in complex with PRC2 allosteric inhibitor compound 11 | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
|
|
5H19
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h19 by Molmil](/molmil-images/mine/5h19) | EED in complex with PRC2 allosteric inhibitor EED162 | Descriptor: | 5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-08 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED PLoS ONE, 12, 2017
|
|
5H24
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h24 by Molmil](/molmil-images/mine/5h24) | EED in complex with PRC2 allosteric inhibitor compound 8 | Descriptor: | 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
|
|
7Y4H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y4h by Molmil](/molmil-images/mine/7y4h) | |
5GSA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gsa by Molmil](/molmil-images/mine/5gsa) | EED in complex with an allosteric PRC2 inhibitor | Descriptor: | Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-08-15 | Release date: | 2017-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of Nat. Chem. Biol., 13, 2017
|
|
6A3N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6a3n by Molmil](/molmil-images/mine/6a3n) | Crystal structure of the PDE9 catalytic domain in complex with inhibitor 2 | Descriptor: | 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Wu, Y.N, Zhou, Q, Chen, Y.P, Luo, H.B. | Deposit date: | 2018-06-15 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia. J. Med. Chem., 62, 2019
|
|
6X9I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x9i by Molmil](/molmil-images/mine/6x9i) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
|
|
6X9K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x9k by Molmil](/molmil-images/mine/6x9k) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
|
|
6X9J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x9j by Molmil](/molmil-images/mine/6x9j) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
|
|
6ASG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6asg by Molmil](/molmil-images/mine/6asg) | Crystal structure of Thermus thermophilus RNA polymerase core enzyme | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Liu, Y, Lin, W, Ying, R, Ebright, R.H. | Deposit date: | 2017-08-24 | Release date: | 2018-04-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural Basis of Transcription Inhibition by Fidaxomicin (Lipiarmycin A3). Mol. Cell, 70, 2018
|
|
5WPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wpw by Molmil](/molmil-images/mine/5wpw) | Crystal structure of coconut allergen cocosin | Descriptor: | 11S globulin isoform 1 | Authors: | Jin, T, Zhang, Y. | Deposit date: | 2016-11-21 | Release date: | 2017-10-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Crystal Structure of Cocosin, A Potential Food Allergen from Coconut (Cocos nucifera) J. Agric. Food Chem., 65, 2017
|
|
6N33
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6n33 by Molmil](/molmil-images/mine/6n33) | Crystal structure of fms kinase domain with a small molecular inhibitor, PLX5622 | Descriptor: | 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine, Macrophage colony-stimulating factor 1 receptor | Authors: | Zhang, Y. | Deposit date: | 2018-11-14 | Release date: | 2019-09-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Sustained microglial depletion with CSF1R inhibitor impairs parenchymal plaque development in an Alzheimer's disease model. Nat Commun, 10, 2019
|
|
6LZZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lzz by Molmil](/molmil-images/mine/6lzz) | Crystal structure of the PDE9 catalytic domain in complex with inhibitor 4a | Descriptor: | 1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Huang, Y.Y, Wu, Y, Luo, H.B. | Deposit date: | 2020-02-19 | Release date: | 2021-02-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.40003753 Å) | Cite: | Identification of phosphodiesterase-9 as a novel target for pulmonary arterial hypertension by using highly selective and orally bioavailable inhibitors To Be Published
|
|
5Z4Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z4y by Molmil](/molmil-images/mine/5z4y) | |
5Z50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z50 by Molmil](/molmil-images/mine/5z50) | Crystal structure of PaCysB regulatory domain | Descriptor: | Cys regulon transcriptional activator, GLYCEROL, SULFATE ION | Authors: | Yang, C, Liang, H, Gan, J. | Deposit date: | 2018-01-15 | Release date: | 2019-01-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.206 Å) | Cite: | Molecular insights into the master regulator CysB-mediated bacterial virulence in Pseudomonas aeruginosa. Mol.Microbiol., 111, 2019
|
|
5Z4Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z4z by Molmil](/molmil-images/mine/5z4z) | |
4GJT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gjt by Molmil](/molmil-images/mine/4gjt) | complex structure of nectin-4 bound to MV-H | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin glycoprotein, Poliovirus receptor-related protein 4 | Authors: | Zhang, X, Lu, G, Qi, J, Li, Y, He, Y, Xu, X, Shi, J, Zhang, C, Yan, J, Gao, G.F. | Deposit date: | 2012-08-10 | Release date: | 2012-10-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.1001 Å) | Cite: | Structure of measles virus hemagglutinin bound to its epithelial receptor nectin-4 Nat.Struct.Mol.Biol., 20, 2013
|
|
4XH7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xh7 by Molmil](/molmil-images/mine/4xh7) | Crystal structure of MUPP1 PDZ4 | Descriptor: | IMIDAZOLE, Multiple PDZ domain protein | Authors: | Liu, Z, Zhu, H, Liu, W. | Deposit date: | 2015-01-05 | Release date: | 2015-03-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Biochemical and structural characterization of MUPP1-PDZ4 domain from Mus musculus. Acta Biochim.Biophys.Sin., 47, 2015
|
|
8JYS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jys by Molmil](/molmil-images/mine/8jys) | |
8FY7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fy7 by Molmil](/molmil-images/mine/8fy7) | SARS-CoV-2 main protease in complex with covalent inhibitor | Descriptor: | 3C-like proteinase nsp5, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | Authors: | Fried, W, Chen, X.S. | Deposit date: | 2023-01-25 | Release date: | 2023-08-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Alkyne as a Latent Warhead to Covalently Target SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
|
|
8FY6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fy6 by Molmil](/molmil-images/mine/8fy6) | |
5ITA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ita by Molmil](/molmil-images/mine/5ita) | Crystal Structure of BRAF Kinase Domain Bound to AZ-VEM | Descriptor: | N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | Authors: | Wu, Y, Gavathiotis, E. | Deposit date: | 2016-03-16 | Release date: | 2016-08-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An integrated model of RAF inhibitor action predicts inhibitor activity against oncogenic BRAF signaling Cancer Cell, 30, 2016
|
|