8AHH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ahh by Molmil](/molmil-images/mine/8ahh) | |
5GW8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gw8 by Molmil](/molmil-images/mine/5gw8) | Crystal structure of a putative DAG-like lipase (MgMDL2) from Malassezia globosa | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | Authors: | Xu, J, Xu, H, Liu, J. | Deposit date: | 2016-09-09 | Release date: | 2017-09-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Malassezia globosa MgMDL2 lipase: Crystal structure and rational modification of substrate specificity. Biochem. Biophys. Res. Commun., 488, 2017
|
|
8AGF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8agf by Molmil](/molmil-images/mine/8agf) | |
7L17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l17 by Molmil](/molmil-images/mine/7l17) | Crystal structure of sugar-bound melibiose permease MelB | Descriptor: | 4-nitrophenyl alpha-D-galactopyranoside, Melibiose carrier protein | Authors: | Guan, L. | Deposit date: | 2020-12-14 | Release date: | 2021-08-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | X-ray crystallography reveals molecular recognition mechanism for sugar binding in a melibiose transporter MelB. Commun Biol, 4, 2021
|
|
5UOP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uop by Molmil](/molmil-images/mine/5uop) | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18) | Descriptor: | (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, GLYCEROL, INTEGRASE, ... | Authors: | Klein, D.J. | Deposit date: | 2017-02-01 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV. Bioorg. Med. Chem. Lett., 27, 2017
|
|
6PZS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pzs by Molmil](/molmil-images/mine/6pzs) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with JR005 | Descriptor: | 4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide, CHLORIDE ION, Hdac6 protein, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2019-08-01 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Exploring Structural Determinants of Inhibitor Affinity and Selectivity in Complexes with Histone Deacetylase 6. J.Med.Chem., 63, 2020
|
|
8AH2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ah2 by Molmil](/molmil-images/mine/8ah2) | Crystal structure of human 14-3-3 zeta fused to the NPM1 peptide including phosphoserine-48 | Descriptor: | 14-3-3 protein zeta/delta,Nucleophosmin | Authors: | Boyko, K.M, Kapitonova, A.A, Tugaeva, K.V, Varfolomeeva, L.A, Sluchanko, N.N. | Deposit date: | 2022-07-20 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis for the recognition by 14-3-3 proteins of a conditional binding site within the oligomerization domain of human nucleophosmin. Biochem.Biophys.Res.Commun., 627, 2022
|
|
8SU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8su6 by Molmil](/molmil-images/mine/8su6) | |
6YKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ykk by Molmil](/molmil-images/mine/6ykk) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 15 | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-04-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.236 Å) | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors. Eur.J.Med.Chem., 211, 2021
|
|
7QCQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qcq by Molmil](/molmil-images/mine/7qcq) | VHH Z70 in interaction with PHF6 Tau peptide | Descriptor: | GLYCEROL, Tau 301-312, VHH Z70 | Authors: | Danis, C, Dupre, E, Zejneli, O, Caillierez, R, Arrial, A, Begard, S, Loyens, A, Mortelecque, J, Cantrelle, F.-X, Hanoulle, X, Rain, J.-C, Colin, M, Buee, L, Landrieu, I. | Deposit date: | 2021-11-25 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of Tau seeding by targeting Tau nucleation core within neurons with a single domain antibody fragment. Mol.Ther., 30, 2022
|
|
6JGC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jgc by Molmil](/molmil-images/mine/6jgc) | Crystal structure of barley exohydrolaseI W286Y mutant in complex with glucose. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-02-13 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
|
|
6FBX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fbx by Molmil](/molmil-images/mine/6fbx) | |
8AHE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ahe by Molmil](/molmil-images/mine/8ahe) | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
|
|
7QB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qb7 by Molmil](/molmil-images/mine/7qb7) | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT345 and L-Proline | Descriptor: | 1,2-ETHANEDIOL, PROLINE, Proline--tRNA ligase, ... | Authors: | Johansson, C, Tye, M, Payne, N.C, Mazitschek, R, Oppermann, U.C.T. | Deposit date: | 2021-11-18 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT345 To Be Published
|
|
8SKH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8skh by Molmil](/molmil-images/mine/8skh) | Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors | Descriptor: | 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5 | Authors: | Knapp, M.S, Ornelas, E. | Deposit date: | 2023-04-19 | Release date: | 2023-06-07 | Last modified: | 2023-06-14 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors. Chembiochem, 24, 2023
|
|
6YKV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ykv by Molmil](/molmil-images/mine/6ykv) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11g | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-04-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors. Eur.J.Med.Chem., 211, 2021
|
|
6CQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cqh by Molmil](/molmil-images/mine/6cqh) | Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-15 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor To Be Published
|
|
8ALP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8alp by Molmil](/molmil-images/mine/8alp) | Botulinum neurotoxin A6 cell binding domain crystal form II | Descriptor: | 1,2-ETHANEDIOL, Bont/A1, DI(HYDROXYETHYL)ETHER | Authors: | Gregory, K.S, Acharya, K.R, Liu, S.M. | Deposit date: | 2022-08-01 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal Structures of the Clostridium botulinum Neurotoxin A6 Cell Binding Domain Alone and in Complex with GD1a Reveal Significant Conformational Flexibility. Int J Mol Sci, 23, 2022
|
|
6YLC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ylc by Molmil](/molmil-images/mine/6ylc) | Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors | Descriptor: | 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile, Mitogen-activated protein kinase 6 | Authors: | Graedler, U. | Deposit date: | 2020-04-07 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5GO5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5go5 by Molmil](/molmil-images/mine/5go5) | Structure of sortase E from Streptomyces avermitilis | Descriptor: | GLYCINE, SULFATE ION, sortase | Authors: | Das, S, Pawale, V.S, Dadireddy, V, Roy, R.P, Ramakumar, S. | Deposit date: | 2016-07-26 | Release date: | 2017-03-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure and specificity of a new class of Ca2+-independent housekeeping sortase from Streptomyces avermitilis provide insights into its non-canonical substrate preference. J. Biol. Chem., 292, 2017
|
|
6Q02
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q02 by Molmil](/molmil-images/mine/6q02) | |
6JGS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jgs by Molmil](/molmil-images/mine/6jgs) | Crystal structure of barley exohydrolaseI W434Y mutant in complex with 4I,4III,4V-S-trithiocellohexaose. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-02-14 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
|
|
6FC4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fc4 by Molmil](/molmil-images/mine/6fc4) | |
7KSE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kse by Molmil](/molmil-images/mine/7kse) | Crystal structure of Prototype Foamy Virus Protease-Reverse Transcriptase CSH mutant (selenomethionine-labeled) | Descriptor: | CALCIUM ION, Peptidase A9/Reverse transcriptase/RNase H | Authors: | Harrison, J.J.E.K, Das, K, Ruiz, F.X, Arnold, E. | Deposit date: | 2020-11-21 | Release date: | 2021-08-11 | Last modified: | 2021-09-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of a Retroviral Polyprotein: Prototype Foamy Virus Protease-Reverse Transcriptase (PR-RT). Viruses, 13, 2021
|
|
5UPF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5upf by Molmil](/molmil-images/mine/5upf) | |