5N2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n2v by Molmil](/molmil-images/mine/5n2v) | |
7VE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ve0 by Molmil](/molmil-images/mine/7ve0) | Crystal Structure of Ritonavir bound Plasmepsin II (PMII) from Plasmodium falciparum | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ... | Authors: | Mishra, V, Rathore, I, Bhaumik, P. | Deposit date: | 2021-09-07 | Release date: | 2023-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibition of Plasmodium falciparum plasmepsins by drugs targeting HIV-1 protease: A way forward for antimalarial drug discovery. Curr Res Struct Biol, 7, 2024
|
|
6RSM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rsm by Molmil](/molmil-images/mine/6rsm) | Solution NMR structure of the peptide 12530 from medicinal leech Hirudo medicinalis in dodecylphosphocholine micelles | Descriptor: | peptide 12530 | Authors: | Talyzina, I.A, Nadezhdin, K.D, Grafskaia, E.N, Arseniev, A.S, Lazarev, V.N. | Deposit date: | 2019-05-21 | Release date: | 2019-07-24 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Medicinal leech antimicrobial peptides lacking toxicity represent a promising alternative strategy to combat antibiotic-resistant pathogens. Eur.J.Med.Chem., 180, 2019
|
|
8P9G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p9g by Molmil](/molmil-images/mine/8p9g) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
|
|
2H5I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h5i by Molmil](/molmil-images/mine/2h5i) | Crystal structure of caspase-3 with inhibitor Ac-DEVD-Cho | Descriptor: | Ac-DEV(ASJ), caspase-3, p12 subunit, ... | Authors: | Fang, B, Boross, P.I, Tozser, J, Weber, I.T. | Deposit date: | 2006-05-26 | Release date: | 2006-09-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structural and kinetic analysis of caspase-3 reveals role for s5 binding site in substrate recognition J.Mol.Biol., 360, 2006
|
|
5NEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ney by Molmil](/molmil-images/mine/5ney) | Discovery, crystal structures and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, CYS-TRD-TRP-LYD-LYS-LYD-LYS-LYD-TRP-TRD-CYS-ALA, ... | Authors: | Reymond, J.-L, Darbre, T, Stocker, A, Hong, W, van Delden, C, Koehler, T, Luscher, A, Visini, R, Fu, Y, Di Bonaventura, I, He, R. | Deposit date: | 2017-03-13 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Design, crystal structure and atomic force microscopy study of thioether ligated d,l-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa. Chem Sci, 8, 2017
|
|
8P9H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p9h by Molmil](/molmil-images/mine/8p9h) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
|
|
5NGR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ngr by Molmil](/molmil-images/mine/5ngr) | Crystal structure of human MTH1 in complex with fragment inhibitor 8-(methylsulfanyl)-7H-purin-6-amine | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 8-methylsulfanyl-7~{H}-purin-6-amine, SULFATE ION | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | Deposit date: | 2017-03-20 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space. J. Med. Chem., 60, 2017
|
|
1TVE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tve by Molmil](/molmil-images/mine/1tve) | Homoserine Dehydrogenase in complex with 4-(4-hydroxy-3-isopropylphenylthio)-2-isopropylphenol | Descriptor: | 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL, Homoserine dehydrogenase | Authors: | Ejim, L, Mirza, I.A, Capone, C, Nazi, I, Jenkins, S, Chee, G.L, Berghuis, A.M, Wright, G.D. | Deposit date: | 2004-06-29 | Release date: | 2004-07-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | New phenolic inhibitors of yeast homoserine dehydrogenase Bioorg.Med.Chem., 12, 2004
|
|
6VB9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vb9 by Molmil](/molmil-images/mine/6vb9) | Covalent adduct of cis-2,3-epoxysuccinic acid with Isocitrate Lyase-1 from Mycobacterium tuberculosis | Descriptor: | ACETIC ACID, DI(HYDROXYETHYL)ETHER, Isocitrate lyase, ... | Authors: | Krieger, I.V, Pham, T.V, Meek, T.D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2019-12-18 | Release date: | 2020-12-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid. Acs Chem.Biol., 16, 2021
|
|
8P9F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p9f by Molmil](/molmil-images/mine/8p9f) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB161 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
|
|
8P9L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p9l by Molmil](/molmil-images/mine/8p9l) | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-06 | Release date: | 2023-07-05 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization. Acs Chem.Biol., 19, 2024
|
|
1U65
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1u65 by Molmil](/molmil-images/mine/1u65) | Ache W. CPT-11 | Descriptor: | (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Harel, M, Hyatt, J.L, Brumshtein, B, Morton, C.L, Wadkins, R.W, Silman, I, Sussman, J.L, Potter, P.M, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2004-07-29 | Release date: | 2005-07-19 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | The crystal structure of the complex of the anticancer prodrug 7-ethyl-10-[4-(1-piperidino)-1-piperidino]-carbonyloxycamptothecin (CPT-11) with Torpedo californica acetylcholinesterase provides a molecular explanation for its cholinergic action Mol.Pharmacol., 67, 2005
|
|
6SAZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6saz by Molmil](/molmil-images/mine/6saz) | Cleaved human fetuin-b in complex with crayfish astacin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Astacin, ... | Authors: | Gomis-Ruth, F.X, Guevara, T, Cuppari, A, Korschgen, H, Schmitz, C, Kuske, M, Yiallouros, I, Floehr, J, Jahnen-Dechent, W, Stocker, W. | Deposit date: | 2019-07-18 | Release date: | 2019-10-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The C-terminal region of human plasma fetuin-B is dispensable for the raised-elephant-trunk mechanism of inhibition of astacin metallopeptidases. Sci Rep, 9, 2019
|
|
5ND9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nd9 by Molmil](/molmil-images/mine/5nd9) | Hibernating ribosome from Staphylococcus aureus (Rotated state) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Khusainov, I, Vicens, Q, Ayupov, R, Usachev, K, Myasnikov, A, Simonetti, A, Validov, S, Kieffer, B, Yusupova, G, Yusupov, M, Hashem, Y. | Deposit date: | 2017-03-07 | Release date: | 2017-06-28 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structures and dynamics of hibernating ribosomes from Staphylococcus aureus mediated by intermolecular interactions of HPF. EMBO J., 36, 2017
|
|
6SPT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6spt by Molmil](/molmil-images/mine/6spt) | High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity | Descriptor: | 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Napolitano, V, Dawidowski, M, Kalel, V.C, Fino, R, Emmanouilidis, L, Lenhart, D, Ostertag, M, Kaiser, M, Kolonko, M, Schilebs, W, Maser, P, Tetko, I, Hadian, K, Plettenburg, O, Erdmann, R, Sattler, M, Popowicz, G.M, Dubin, G. | Deposit date: | 2019-09-02 | Release date: | 2020-01-01 | Last modified: | 2020-02-05 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity. J.Med.Chem., 63, 2020
|
|
5NGS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ngs by Molmil](/molmil-images/mine/5ngs) | Crystal structure of human MTH1 in complex with inhibitor 6-[(2-phenylethyl)sulfanyl]-7H-purin-2-amine | Descriptor: | 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | Deposit date: | 2017-03-20 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space. J. Med. Chem., 60, 2017
|
|
1UE3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ue3 by Molmil](/molmil-images/mine/1ue3) | Crystal structure of d(GCGAAAGC) containing hexaamminecobalt | Descriptor: | 5'-D(*GP*CP*GP*AP*AP*AP*GP*C)-3', CHLORIDE ION, COBALT HEXAMMINE(III), ... | Authors: | Sunami, T, Kondo, J, Hirao, I, Watanabe, K, Miura, K, Takenaka, A. | Deposit date: | 2003-05-08 | Release date: | 2004-01-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure of d(GCGAAAGC) (hexagonal form): a base-intercalated duplex as a stable structure. Acta Crystallogr.,Sect.D, 60, 2004
|
|
6SUI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sui by Molmil](/molmil-images/mine/6sui) | AMICOUMACIN KINASE AMIN | Descriptor: | PENTAETHYLENE GLYCOL, Phosphotransferase enzyme family protein | Authors: | Bourenkov, G.P, Mokrushina, Y.A, Terekhov, S.S, Smirnov, I.V, Gabibov, A.G, Altman, S. | Deposit date: | 2019-09-14 | Release date: | 2020-07-22 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A kinase bioscavenger provides antibiotic resistance by extremely tight substrate binding. Sci Adv, 6, 2020
|
|
1KMB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1kmb by Molmil](/molmil-images/mine/1kmb) | SELECTIN-LIKE MUTANT OF MANNOSE-BINDING PROTEIN A | Descriptor: | CALCIUM ION, CHLORIDE ION, MANNOSE-BINDING PROTEIN-A | Authors: | Ng, K.K.-S, Weis, W.I. | Deposit date: | 1996-11-07 | Release date: | 1997-02-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of a selectin-like mutant of mannose-binding protein complexed with sialylated and sulfated Lewis(x) oligosaccharides. Biochemistry, 36, 1997
|
|
1U6H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1u6h by Molmil](/molmil-images/mine/1u6h) | Vinculin head (0-258) in complex with the talin vinculin binding site 2 (849-879) | Descriptor: | Talin, Vinculin | Authors: | Fillingham, I, Gingras, A.R, Papagrigoriou, E, Patel, B, Emsley, J, Roberts, G.C.K, Critchley, D.R, Barsukov, I.L. | Deposit date: | 2004-07-30 | Release date: | 2005-01-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | A vinculin binding domain from the talin rod unfolds to form a complex with the vinculin head. Structure, 13, 2005
|
|
2DBL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2dbl by Molmil](/molmil-images/mine/2dbl) | |
5NEV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nev by Molmil](/molmil-images/mine/5nev) | CDK2/Cyclin A in complex with compound 73 | Descriptor: | 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide, Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Coxon, C.R, Anscombe, E, Harnor, S.J, Martin, M.P, Carbain, B, Hardcastle, I.R, Harlow, L.K, Korolchuk, S, Matheson, C.J, Noble, M.E.M, Newell, D.R, Turner, D, Sivaprakasam, M, Wang, L.Z, Wong, C, Golding, B.T, Griffin, R.J, Cano, G. | Deposit date: | 2017-03-12 | Release date: | 2017-03-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines. J. Med. Chem., 60, 2017
|
|
4BSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bsw by Molmil](/molmil-images/mine/4bsw) | Heterodimeric Fc Antibody Azymetric Variant 2 | Descriptor: | 1,2-ETHANEDIOL, HETERODIMERIC FC ANTIBODY AZYMETRIC VARIANT 2, IODIDE ION, ... | Authors: | Suits, M.D.L, Spreter, T, Cabrera, E.E, Dixit, S.B, Lario, P.I, Poon, D.K.Y, D'Angelo, I.E.P, Boulanger, M.J. | Deposit date: | 2013-06-11 | Release date: | 2013-08-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Improving Biophysical Properties of a Bispecific Antibody Scaffold to Aid Developability: Quality by Molecular Design. Mabs, 5, 2013
|
|
2NOV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2nov by Molmil](/molmil-images/mine/2nov) | Breakage-reunion domain of S.pneumoniae topo IV: crystal structure of a gram-positive quinolone target | Descriptor: | DNA topoisomerase 4 subunit A | Authors: | Laponogov, I, Veselkov, D.A, Sohi, M.K, Pan, X.S, Achari, A, Yang, C, Ferrara, J.D, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2006-10-26 | Release date: | 2006-11-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Breakage-Reunion Domain of Streptococcus pneumoniae Topoisomerase IV: Crystal Structure of a Gram-Positive Quinolone Target. PLoS ONE, 2, 2007
|
|