1VDY
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![BU of 1vdy by Molmil](/molmil-images/mine/1vdy) | NMR Structure of the hypothetical ENTH-VHS domain At3g16270 from Arabidopsis thaliana | Descriptor: | hypothetical protein (RAFL09-17-B18) | Authors: | Lopez-Mendez, B, Pantoja-Uceda, D, Tomizawa, T, Koshiba, S, Kigawa, T, Shirouzu, M, Terada, T, Inoue, M, Yabuki, T, Aoki, M, Seki, E, Matsuda, T, Hirota, H, Yoshida, M, Tanaka, A, Osanai, T, Seki, M, Shinozaki, K, Yokoyama, S, Guntert, P, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2004-03-25 | Release date: | 2005-05-03 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution structure of the hypothetical ENTH-VHS domain AT3G16270 from arabidopsis thaliana To be Published
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2FSX
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![BU of 2fsx by Molmil](/molmil-images/mine/2fsx) | Crystal structure of Rv0390 from M. tuberculosis | Descriptor: | BROMIDE ION, COG0607: Rhodanese-related sulfurtransferase, SULFATE ION | Authors: | Bursey, E.H, Radhakannan, T, Yu, M, Segelke, B.W, Lekin, T, Toppani, D, Chang, Y.-B, Kaviratne, T, Woodruff, T, Terwilliger, T.C, Hung, L.-W, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2006-01-23 | Release date: | 2006-02-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of Rv0390 from Mycobacterium tuberculosis To be Published
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2FQZ
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![BU of 2fqz by Molmil](/molmil-images/mine/2fqz) | Metal-depleted Ecl18kI in complex with uncleaved DNA | Descriptor: | DNA STRAND 1, DNA STRAND 2, R.Ecl18kI | Authors: | Bochtler, M, Szczepanowski, R.H, Tamulaitis, G, Grazulis, S, Czapinska, H, Manakova, E, Siksnys, V. | Deposit date: | 2006-01-18 | Release date: | 2006-06-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Nucleotide flips determine the specificity of the Ecl18kI restriction endonuclease Embo J., 25, 2006
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4WWY
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![BU of 4wwy by Molmil](/molmil-images/mine/4wwy) | human cationic trypsin G193R mutant in complex with bovine pancreatic trypsin inhibitor | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | Authors: | Alloy, A, Kayode, O, Soares, A.S, Wang, R, Radisky, E.S. | Deposit date: | 2014-11-12 | Release date: | 2015-07-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mesotrypsin Has Evolved Four Unique Residues to Cleave Trypsin Inhibitors as Substrates. J.Biol.Chem., 290, 2015
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4WXV
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![BU of 4wxv by Molmil](/molmil-images/mine/4wxv) | Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor (BPTI) | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | Authors: | Alloy, A, Kayode, O, Soares, A.S, Wang, R, Radisky, E.S. | Deposit date: | 2014-11-14 | Release date: | 2015-07-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mesotrypsin Has Evolved Four Unique Residues to Cleave Trypsin Inhibitors as Substrates. J.Biol.Chem., 290, 2015
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8COP
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![BU of 8cop by Molmil](/molmil-images/mine/8cop) | |
8CQ8
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![BU of 8cq8 by Molmil](/molmil-images/mine/8cq8) | |
8CQA
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8CQ9
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![BU of 8cq9 by Molmil](/molmil-images/mine/8cq9) | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine, COBALT (II) ION, ... | Authors: | Kirkman, T.J, Dias, M.V.B, Coyne, A.G. | Deposit date: | 2023-03-04 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published
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2UUV
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![BU of 2uuv by Molmil](/molmil-images/mine/2uuv) | alkyldihydroxyacetonephosphate synthase in P1 | Descriptor: | ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE, FLAVIN-ADENINE DINUCLEOTIDE, HEXADECAN-1-OL | Authors: | Razeto, A, Mattiroli, F, Carpanelli, E, Aliverti, A, Pandini, V, Coda, A, Mattevi, A. | Deposit date: | 2007-03-07 | Release date: | 2007-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | The Crucial Step in Ether Phospholipid Biosynthesis: Structural Basis of a Noncanonical Reaction Associated with a Peroxisomal Disorder. Structure, 15, 2007
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1U7T
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![BU of 1u7t by Molmil](/molmil-images/mine/1u7t) | Crystal Structure of ABAD/HSD10 with a Bound Inhibitor | Descriptor: | 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT, 3-hydroxyacyl-CoA dehydrogenase type II, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Kissinger, C.R, Rejto, P.A, Pelletier, L.A, Showalter, R.E, Villafranca, J.E. | Deposit date: | 2004-08-04 | Release date: | 2004-10-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of human ABAD/HSD10 with a bound inhibitor: implications for design of Alzheimer's disease therapeutics J.Mol.Biol., 342, 2004
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1BDL
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![BU of 1bdl by Molmil](/molmil-images/mine/1bdl) | HIV-1 (2:31-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386 | Descriptor: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE | Authors: | Swairjo, M.A, Abdel-Meguid, S.S. | Deposit date: | 1998-05-10 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural role of the 30's loop in determining the ligand specificity of the human immunodeficiency virus protease. Biochemistry, 37, 1998
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2YK3
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![BU of 2yk3 by Molmil](/molmil-images/mine/2yk3) | CRITHIDIA FASCICULATA CYTOCHROME C | Descriptor: | CYTOCHROME C, HEME C, SULFATE ION | Authors: | Fulop, V, Sam, K.A, Ferguson, S.J, Ginger, M.L, Allen, J.W.A. | Deposit date: | 2011-05-25 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure of a Trypanosomatid Mitochondrial Cytochrome C with Heme Attached Via Only One Thioether Bond and Implications for the Substrate Recognition Requirements of Heme Lyase. FEBS J., 276, 2009
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4KVQ
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![BU of 4kvq by Molmil](/molmil-images/mine/4kvq) | Crystal Structure of Prochlorococcus marinus aldehyde-deformylating oxygenase wild type with palmitic acid bound | Descriptor: | Aldehyde decarbonylase, FE (III) ION, PALMITIC ACID | Authors: | Levy, C.W, Khara, B, Menon, N, Mansell, D, Das, D, Marsh, E.N.G, Leys, D, Scrutton, N.S. | Deposit date: | 2013-05-23 | Release date: | 2013-06-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.842 Å) | Cite: | Production of propane and other short-chain alkanes by structure-based engineering of ligand specificity in aldehyde-deformylating oxygenase. Chembiochem, 14, 2013
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7L12
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![BU of 7l12 by Molmil](/molmil-images/mine/7l12) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14 | Descriptor: | (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-12-14 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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7L10
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![BU of 7l10 by Molmil](/molmil-images/mine/7l10) | CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4 | Descriptor: | 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-12-13 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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7L11
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![BU of 7l11 by Molmil](/molmil-images/mine/7l11) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5 | Descriptor: | 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-12-14 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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2WDY
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![BU of 2wdy by Molmil](/molmil-images/mine/2wdy) | Crystal structure of the Streptomyces coelicolor D111A AcpS mutant in complex with cofactor CoA at 1.4 A | Descriptor: | COENZYME A, HOLO-[ACYL-CARRIER-PROTEIN] SYNTHASE, MAGNESIUM ION, ... | Authors: | Dall'Aglio, P, Arthur, C, Crump, M.P, Crosby, J, Hadfield, A.T. | Deposit date: | 2009-03-27 | Release date: | 2010-04-21 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity. Biochemistry, 50, 2011
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5ML5
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![BU of 5ml5 by Molmil](/molmil-images/mine/5ml5) | Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2016-12-06 | Release date: | 2017-04-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK. Molecules, 22, 2017
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4Y75
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![BU of 4y75 by Molmil](/molmil-images/mine/4y75) | Yeast 20S proteasome in complex with Ac-PAF-ep | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Ac-PAF-ep, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2015-02-13 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc., 137, 2015
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4Y8N
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4Y69
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![BU of 4y69 by Molmil](/molmil-images/mine/4y69) | Yeast 20S proteasome in complex with Ac-PAD-ep | Descriptor: | Ac-PAD-ep, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2015-02-12 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc., 137, 2015
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6EZX
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![BU of 6ezx by Molmil](/molmil-images/mine/6ezx) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | Deposit date: | 2017-11-16 | Release date: | 2018-04-11 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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4Y7W
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![BU of 4y7w by Molmil](/molmil-images/mine/4y7w) | Yeast 20S proteasome in complex with Ac-LAE-ep | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Ac-LAE-ep, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2015-02-16 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc., 137, 2015
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4Y8J
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![BU of 4y8j by Molmil](/molmil-images/mine/4y8j) | Yeast 20S proteasome in complex with Ac-LLL-ep | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Ac-PLL-ep, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2015-02-16 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc., 137, 2015
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