4PKL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pkl by Molmil](/molmil-images/mine/4pkl) | Bromodomain of Trypanosoma brucei BDF2 With IBET-151 | Descriptor: | 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE, Bromodomain factor 2, CHLORIDE ION, ... | Authors: | Debler, E.W. | Deposit date: | 2014-05-15 | Release date: | 2015-11-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.251 Å) | Cite: | Bromodomain Proteins Contribute to Maintenance of Bloodstream Form Stage Identity in the African Trypanosome. Plos Biol., 13, 2015
|
|
2XTS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xts by Molmil](/molmil-images/mine/2xts) | Crystal Structure of the Sulfane Dehydrogenase SoxCD from Paracoccus pantotrophus | Descriptor: | CALCIUM ION, COBALT (II) ION, CYTOCHROME, ... | Authors: | Zander, U, Faust, A, Klink, B.U, de Sanctis, D, Panjikar, S, Quentmeier, A, Bardischewski, F, Friedrich, C.G, Scheidig, A.J. | Deposit date: | 2010-10-12 | Release date: | 2010-12-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Structural Basis for the Oxidation of Protein-Bound Sulfur by the Sulfur Cycle Molybdohemo-Enzyme Sulfane Dehydrogenase Soxcd. J.Biol.Chem., 286, 2011
|
|
7GSC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7gsc by Molmil](/molmil-images/mine/7gsc) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000729a | Descriptor: | (azepan-1-yl)(2,6-difluorophenyl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Mehlman, T, Ginn, H.M, Keedy, D.A. | Deposit date: | 2024-01-03 | Release date: | 2024-01-24 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
|
|
7YYA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7yya by Molmil](/molmil-images/mine/7yya) | |
5ZFI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zfi by Molmil](/molmil-images/mine/5zfi) | Mouse kallikrein 7 in complex with 6-benzyl-1,4-diazepan-7-one derivative | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide, Kallikrein-7 | Authors: | Sugawara, H. | Deposit date: | 2018-03-06 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones. Bioorg. Med. Chem., 26, 2018
|
|
6AEF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6aef by Molmil](/molmil-images/mine/6aef) | PapA2 acyl transferase | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Trehalose-2-sulfate acyltransferase PapA2, ... | Authors: | Chaudhary, S, Rao, V, Panchal, V. | Deposit date: | 2018-08-04 | Release date: | 2019-06-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | A novel mutation alters the stability of PapA2 resulting in the complete abrogation of sulfolipids in clinical mycobacterial strains. Faseb Bioadv, 1, 2019
|
|
3FZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fz0 by Molmil](/molmil-images/mine/3fz0) | Inosine-Guanosine Nucleoside Hydrolase (IG-NH) | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Nucleoside hydrolase, ... | Authors: | Vandemeulebroucke, A, Minici, C, Bruno, I, Muzzolini, L, Tornaghi, P, Parkin, D.W, Schramm, V.L, Versees, W, Steyaert, J, Degano, M. | Deposit date: | 2009-01-23 | Release date: | 2010-01-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and mechanism of the 6-oxopurine nucleosidase from Trypanosoma brucei brucei Biochemistry, 49, 2010
|
|
7F8O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7f8o by Molmil](/molmil-images/mine/7f8o) | Cryo-EM structure of the C-terminal deletion mutant of human PANX1 in a nanodisc | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, Pannexin-1 | Authors: | Kuzuya, M, Hirano, H, Hayashida, K, Watanabe, M, Kobayashi, K, Tani, K, Fujiyoshi, Y, Oshima, A. | Deposit date: | 2021-07-02 | Release date: | 2022-01-26 | Last modified: | 2022-02-23 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structures of human pannexin-1 in nanodiscs reveal gating mediated by dynamic movement of the N terminus and phospholipids. Sci.Signal., 15, 2022
|
|
5TQU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tqu by Molmil](/molmil-images/mine/5tqu) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor | Descriptor: | 2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol, GLYCEROL, METHIONINE, ... | Authors: | Barros-Alvarez, X, Hol, W.G.J. | Deposit date: | 2016-10-24 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | From Cells to Mice to Target: Characterization of NEU-1053 (SB-443342) and Its Analogues for Treatment of Human African Trypanosomiasis. ACS Infect Dis, 3, 2017
|
|
5V49
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v49 by Molmil](/molmil-images/mine/5v49) | |
6OEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oey by Molmil](/molmil-images/mine/6oey) | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
|
|
6OEX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oex by Molmil](/molmil-images/mine/6oex) | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine | Descriptor: | 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
|
|
6OEZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oez by Molmil](/molmil-images/mine/6oez) | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-N-(Cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrro-lidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
|
|
2I7N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2i7n by Molmil](/molmil-images/mine/2i7n) | Crystal structure of human PANK1 alpha: the catalytic core domain in complex with AcCoA | Descriptor: | ACETYL COENZYME *A, Pantothenate kinase 1 | Authors: | Hong, B.S, Wang, L, Tempel, W, Loppnau, P, Allali-Hassani, A, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H.W. | Deposit date: | 2006-08-31 | Release date: | 2006-12-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of human pantothenate kinases. Insights into allosteric regulation and mutations linked to a neurodegeneration disorder. J.Biol.Chem., 282, 2007
|
|
8PF5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pf5 by Molmil](/molmil-images/mine/8pf5) | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Exertier, C, Antonelli, L, Fiorillo, A, Ilari, A. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
|
|
8PF3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pf3 by Molmil](/molmil-images/mine/8pf3) | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
|
|
1AL4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1al4 by Molmil](/molmil-images/mine/1al4) | GRAMICIDIN D FROM BACILLUS BREVIS (N-PROPANOL SOLVATE) | Descriptor: | GRAMICIDIN D, N-PROPANOL | Authors: | Burkhart, B.M, Gassman, R.M, Pangborn, W.A, Duax, W.L. | Deposit date: | 1997-06-11 | Release date: | 1998-03-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Heterodimer Formation and Crystal Nucleation of Gramicidin D Biophys.J., 75, 1998
|
|
2GJN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2gjn by Molmil](/molmil-images/mine/2gjn) | |
6WBL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wbl by Molmil](/molmil-images/mine/6wbl) | |
6WBN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wbn by Molmil](/molmil-images/mine/6wbn) | Cryo-EM structure of human Pannexin 1 channel N255A mutant, gap junction | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, CHOLESTEROL, DIACYL GLYCEROL, ... | Authors: | Lu, W, Du, J, Ruan, Z. | Deposit date: | 2020-03-26 | Release date: | 2020-06-03 | Last modified: | 2021-06-30 | Method: | ELECTRON MICROSCOPY (2.83 Å) | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating. Nature, 584, 2020
|
|
6WBM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wbm by Molmil](/molmil-images/mine/6wbm) | Cryo-EM structure of human Pannexin 1 channel N255A mutant | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, CHOLESTEROL, DIACYL GLYCEROL, ... | Authors: | Lu, W, Du, J, Ruan, Z. | Deposit date: | 2020-03-26 | Release date: | 2020-06-03 | Last modified: | 2021-06-30 | Method: | ELECTRON MICROSCOPY (2.86 Å) | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating. Nature, 584, 2020
|
|
6WBI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wbi by Molmil](/molmil-images/mine/6wbi) | |
6WBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wbg by Molmil](/molmil-images/mine/6wbg) | Cryo-EM structure of human Pannexin 1 channel with its C-terminal tail cleaved by caspase-7 | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Lu, W, Du, J, Ruan, Z. | Deposit date: | 2020-03-26 | Release date: | 2020-06-03 | Last modified: | 2021-06-30 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating. Nature, 584, 2020
|
|
6WBF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wbf by Molmil](/molmil-images/mine/6wbf) | Cryo-EM structure of wild type human Pannexin 1 channel | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Lu, W, Du, J, Ruan, Z. | Deposit date: | 2020-03-26 | Release date: | 2020-06-03 | Last modified: | 2021-06-30 | Method: | ELECTRON MICROSCOPY (2.83 Å) | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating. Nature, 584, 2020
|
|
8PF4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pf4 by Molmil](/molmil-images/mine/8pf4) | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | Deposit date: | 2023-06-15 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67, 2024
|
|