7DVX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dvx by Molmil](/molmil-images/mine/7dvx) | SARS-CoV-2 Mpro mutant (H41A) in complex with nsp6|7 peptidyl substrate | Descriptor: | 3C-like proteinase, nsp6/7 peptidyl substrate | Authors: | Liu, X, Zhao, Y, Yang, H, Rao, Z. | Deposit date: | 2021-01-15 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7DVW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dvw by Molmil](/molmil-images/mine/7dvw) | SARS-CoV-2 Mpro mutant (H41A) in complex with nsp5|6 peptidyl substrate | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, nsp5/6 peptidyl substrate | Authors: | Liu, X, Zhao, Y, Yang, H, Rao, Z. | Deposit date: | 2021-01-15 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
1PTY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pty by Molmil](/molmil-images/mine/1pty) | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH TWO PHOSPHOTYROSINE MOLECULES | Descriptor: | MAGNESIUM ION, O-PHOSPHOTYROSINE, PROTEIN TYROSINE PHOSPHATASE 1B | Authors: | Zhao, Y, Puius, Y.A, Sullivan, M, Lawrence, D, Almo, S.C, Zhang, Z.-Y. | Deposit date: | 1997-01-16 | Release date: | 1998-01-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Identification of a second aryl phosphate-binding site in protein-tyrosine phosphatase 1B: a paradigm for inhibitor design. Proc.Natl.Acad.Sci.USA, 94, 1997
|
|
7XR4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7xr4 by Molmil](/molmil-images/mine/7xr4) | |
7XR6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7xr6 by Molmil](/molmil-images/mine/7xr6) | Structure of human excitatory amino acid transporter 2 (EAAT2) in complex with WAY-213613 | Descriptor: | (2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Zhao, Y, Zhang, Z. | Deposit date: | 2022-05-09 | Release date: | 2022-06-22 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural basis of ligand binding modes of human EAAT2. Nat Commun, 13, 2022
|
|
5F56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f56 by Molmil](/molmil-images/mine/5f56) | Structure of RecJ complexed with DNA and SSB-ct | Descriptor: | ALA-ASP-LEU-PRO-PHE, DNA (5'-D(*CP*TP*GP*AP*TP*GP*GP*CP*A)-3'), MANGANESE (II) ION, ... | Authors: | Zhao, Y, Hua, Y, Cheng, K. | Deposit date: | 2015-12-04 | Release date: | 2016-06-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for DNA 5 -end resection by RecJ Elife, 5, 2016
|
|
5IZ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iz9 by Molmil](/molmil-images/mine/5iz9) | Protein-protein interaction | Descriptor: | ACE-GLY-GLY-GLU-ALA-LEU-ALA-ASP-NH2, Adenomatous polyposis coli protein | Authors: | Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J. | Deposit date: | 2016-03-25 | Release date: | 2017-07-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration. Nat. Chem. Biol., 13, 2017
|
|
5IZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iz8 by Molmil](/molmil-images/mine/5iz8) | Protein-protein interaction | Descriptor: | ACE-ALA-GLY-GLU-ALA-LEU-ALA-ASP-NH2, Adenomatous polyposis coli protein, TRIETHYLENE GLYCOL | Authors: | Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J. | Deposit date: | 2016-03-25 | Release date: | 2017-07-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration. Nat. Chem. Biol., 13, 2017
|
|
5IZ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iz6 by Molmil](/molmil-images/mine/5iz6) | Protein-protein interaction | Descriptor: | Adenomatous polyposis coli protein, DI(HYDROXYETHYL)ETHER, PHQ-ALA-GLY-GLU-ALA-LEU-TYR-GLU-NH2, ... | Authors: | Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J. | Deposit date: | 2016-03-25 | Release date: | 2017-07-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration. Nat. Chem. Biol., 13, 2017
|
|
5IZA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iza by Molmil](/molmil-images/mine/5iza) | Protein-protein interaction | Descriptor: | ACE-GLY-GLY-GLU-ALA-LEU-ALA-TRP-NH2, Adenomatous polyposis coli protein | Authors: | Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J. | Deposit date: | 2016-03-25 | Release date: | 2017-07-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration. Nat. Chem. Biol., 13, 2017
|
|
6LPM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lpm by Molmil](/molmil-images/mine/6lpm) | |
5B6G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b6g by Molmil](/molmil-images/mine/5b6g) | Protein-protein interaction | Descriptor: | Adenomatous polyposis coli protein, GLYCEROL, PHQ-ALA-GLY-GLU-ALA-XYC-TYR-GLU, ... | Authors: | Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J. | Deposit date: | 2016-05-27 | Release date: | 2017-05-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration. Nat. Chem. Biol., 13, 2017
|
|
7B3I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b3i by Molmil](/molmil-images/mine/7b3i) | Notum complex with ARUK3003776 | Descriptor: | 1,2-ETHANEDIOL, 3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2020-12-01 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
|
|
7B3H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b3h by Molmil](/molmil-images/mine/7b3h) | Notum complex with ARUK3003909 | Descriptor: | 1,2-ETHANEDIOL, 6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2020-11-30 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
|
|
7B3P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b3p by Molmil](/molmil-images/mine/7b3p) | Notum complex with ARUK3003775 | Descriptor: | 1,2-ETHANEDIOL, 6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2020-12-01 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
|
|
7B3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b3g by Molmil](/molmil-images/mine/7b3g) | Notum complex with ARUK3003902 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, ... | Authors: | Zhao, Y, Jone, E.Y. | Deposit date: | 2020-11-30 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
|
|
6ZVL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zvl by Molmil](/molmil-images/mine/6zvl) | ARUK3000263 complex with Notum | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one, ... | Authors: | Zhao, Y, Ruza, R. | Deposit date: | 2020-07-24 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit. J.Med.Chem., 63, 2020
|
|
6ZUV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zuv by Molmil](/molmil-images/mine/6zuv) | Notum fragment 286 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Zhao, Y, Jones, E.Y. | Deposit date: | 2020-07-23 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | 5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit. J.Med.Chem., 63, 2020
|
|
8BT7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bt7 by Molmil](/molmil-images/mine/8bt7) | Notum Inhibitor ARUK3004903 | Descriptor: | 1,2-ETHANEDIOL, 1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-28 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
|
|
8BTC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8btc by Molmil](/molmil-images/mine/8btc) | Notum Inhibitor ARUK3004558 | Descriptor: | 1,2-ETHANEDIOL, 1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-28 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
|
|
8BTI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bti by Molmil](/molmil-images/mine/8bti) | Notum Inhibitor ARUK3004556 | Descriptor: | 1,2-ETHANEDIOL, 1-(4-chloranylindol-1-yl)-2-methoxy-ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-28 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
|
|
8BSP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bsp by Molmil](/molmil-images/mine/8bsp) | Notum Inhibitor ARUK3006560 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-26 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
|
|
8BT5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bt5 by Molmil](/molmil-images/mine/8bt5) | Notum Inhibitor ARUK3004877 | Descriptor: | 1,2-ETHANEDIOL, 1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-27 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
|
|
8BSR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bsr by Molmil](/molmil-images/mine/8bsr) | Notum Inhibitor ARUK3006562 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-26 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
|
|
8BT2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bt2 by Molmil](/molmil-images/mine/8bt2) | Notum Inhibitor ARUK3004876 | Descriptor: | 1,2-ETHANEDIOL, 1-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-27 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
|
|