5T6H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5t6h by Molmil](/molmil-images/mine/5t6h) | |
7TS1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ts1 by Molmil](/molmil-images/mine/7ts1) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
|
|
7TS5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ts5 by Molmil](/molmil-images/mine/7ts5) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-2-amine | Descriptor: | 4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
|
|
5GU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gu1 by Molmil](/molmil-images/mine/5gu1) | Crystal structure of Au(L).CL-apo-E45C/R52C-rHLFr | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, Ferritin light chain, ... | Authors: | Maity, B, Abe, S, Ueno, T. | Deposit date: | 2016-08-24 | Release date: | 2017-03-29 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Observation of gold sub-nanocluster nucleation within a crystalline protein cage Nat Commun, 8, 2017
|
|
7TS6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ts6 by Molmil](/molmil-images/mine/7ts6) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | Descriptor: | 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
|
|
7TS9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ts9 by Molmil](/molmil-images/mine/7ts9) | Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8526 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
|
|
7TSD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tsd by Molmil](/molmil-images/mine/7tsd) | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.769 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
|
|
7TSB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tsb by Molmil](/molmil-images/mine/7tsb) | Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-2-amine | Descriptor: | 4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8177 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
|
|
7TSH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tsh by Molmil](/molmil-images/mine/7tsh) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.145 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
|
|
7TS3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ts3 by Molmil](/molmil-images/mine/7ts3) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
|
|
7B3B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b3b by Molmil](/molmil-images/mine/7b3b) | Structure of elongating SARS-CoV-2 RNA-dependent RNA polymerase with Remdesivir at position -3 (structure 1) | Descriptor: | DNA/RNA (5'-R(P*CP*UP*AP*CP*GP*CP*G)-D(P*(RMP))-R(P*UP*G)-3'), Non-structural protein 7, Non-structural protein 8, ... | Authors: | Kokic, G, Hillen, H.S, Tegunov, D, Dienemann, C, Seitz, F, Schmitzova, J, Farnung, L, Siewert, A, Hoebartner, C, Cramer, P. | Deposit date: | 2020-11-30 | Release date: | 2020-12-23 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Mechanism of SARS-CoV-2 polymerase stalling by remdesivir. Nat Commun, 12, 2021
|
|
5GJF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gjf by Molmil](/molmil-images/mine/5gjf) | Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 3 | Descriptor: | N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide, TAK1 kinase - TAB1 chimera fusion protein | Authors: | Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. | Deposit date: | 2016-06-29 | Release date: | 2016-11-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Development of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD) Chem.Pharm.Bull., 64, 2016
|
|
4J5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j5b by Molmil](/molmil-images/mine/4j5b) | Human Cyclophilin D Complexed with an Inhibitor | Descriptor: | 1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Gelin, M, Colliandre, L, Bessin, Y, Guichou, J.F. | Deposit date: | 2013-02-08 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities. Nat Commun, 7, 2016
|
|
6WMW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wmw by Molmil](/molmil-images/mine/6wmw) | GFRAL receptor bound with two antibody Fabs (3P10, 25M22) | Descriptor: | FAB25M22 heavy chain fragment, FAB25M22 light chain, FAB3P10 heavy chain fragment, ... | Authors: | White, A, Lakshminarasimhan, D, Olland, A, Suto, R.K. | Deposit date: | 2020-04-21 | Release date: | 2020-07-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Antibody-mediated inhibition of GDF15-GFRAL activity reverses cancer cachexia in mice. Nat Med, 26, 2020
|
|
5YTZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ytz by Molmil](/molmil-images/mine/5ytz) | Crystal structure of echinomycin-d(ACGTCGT)2 complex | Descriptor: | 2-CARBOXYQUINOXALINE, DNA (5'-D(P*AP*CP*GP*TP*CP*GP*(UD))-3'), Echinomycin, ... | Authors: | Hou, M.H, Wu, P.C, Kao, Y.F. | Deposit date: | 2017-11-20 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cooperative recognition of T:T mismatch by echinomycin causes structural distortions in DNA duplex Nucleic Acids Res., 46, 2018
|
|
5Z0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5z0w by Molmil](/molmil-images/mine/5z0w) | |
4JN9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jn9 by Molmil](/molmil-images/mine/4jn9) | Crystal structure of the DepH | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DepH, ... | Authors: | Li, J, Wang, C, Zhang, Z.M, Zhou, J.H, Cheng, E. | Deposit date: | 2013-03-14 | Release date: | 2014-04-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The structural basis of an NADP+-independent dithiol oxidase in FK228 biosynthesis. Sci Rep, 4, 2014
|
|
5GP1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gp1 by Molmil](/molmil-images/mine/5gp1) | Crystal structure of ZIKV NS5 Methyltransferase in complex with GTP and SAH | Descriptor: | NICKEL (II) ION, P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE, RNA-directed RNA polymerase NS5, ... | Authors: | Zhang, C, Jin, T. | Deposit date: | 2016-07-30 | Release date: | 2016-12-07 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.444 Å) | Cite: | Structure of the NS5 methyltransferase from Zika virus and implications in inhibitor design Biochem. Biophys. Res. Commun., 492, 2017
|
|
5GSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gsw by Molmil](/molmil-images/mine/5gsw) | Crystal structure of EV71 3C in complex with N69S 1.8k | Descriptor: | 3C protein, ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide | Authors: | Wang, Y. | Deposit date: | 2016-08-17 | Release date: | 2017-05-31 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Structure of the Enterovirus 71 3C Protease in Complex with NK-1.8k and Indications for the Development of Antienterovirus Protease Inhibitor Antimicrob. Agents Chemother., 61, 2017
|
|
8HUW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8huw by Molmil](/molmil-images/mine/8huw) | Crystal structure of SARS-Cov-2 main protease K90R mutant in complex with S217622 | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Wang, J, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
|
|
5WKM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wkm by Molmil](/molmil-images/mine/5wkm) | 2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21 | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-07-25 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018
|
|
8HUR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hur by Molmil](/molmil-images/mine/8hur) | Crystal structure of SARS-Cov-2 main protease in complex with S217622 | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Zhou, X.L, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
|
|
8HUX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hux by Molmil](/molmil-images/mine/8hux) | Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with S217622 | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Li, W.W, Zhang, J, Li, J. | Deposit date: | 2022-12-24 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structural basis for the inhibition of coronaviral main proteases by ensitrelvir. Structure, 31, 2023
|
|
6VVT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vvt by Molmil](/molmil-images/mine/6vvt) | Crystal structure of a Mycobacterium smegmatis transcription initiation complex with Rifampicin-resistant RNA polymerase and antibiotic Sorangicin | Descriptor: | 1,2-ETHANEDIOL, DNA (26-MER), DNA (31-MER), ... | Authors: | Lilic, M, Darst, S.A, Campbell, E.A. | Deposit date: | 2020-02-18 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.901 Å) | Cite: | The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
5F8Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f8q by Molmil](/molmil-images/mine/5f8q) | Blood group antigen binding adhesin BabA of Helicobacter pylori strain S831 in complex with Nanobody Nb-ER19 | Descriptor: | Adhesin binding fucosylated histo-blood group antigen,Adhesin,Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19 | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | Deposit date: | 2015-12-09 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori. Cell Host Microbe, 19, 2016
|
|