3NFA
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![BU of 3nfa by Molmil](/molmil-images/mine/3nfa) | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | Descriptor: | 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | Deposit date: | 2010-06-10 | Release date: | 2011-04-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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6QAB
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![BU of 6qab by Molmil](/molmil-images/mine/6qab) | Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease. Chem.Commun.(Camb.), 55, 2019
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6QAQ
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![BU of 6qaq by Molmil](/molmil-images/mine/6qaq) | ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6Q7D
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![BU of 6q7d by Molmil](/molmil-images/mine/6q7d) | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL13 | Descriptor: | 3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | Deposit date: | 2018-12-13 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.978 Å) | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity To Be Published
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4YDZ
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![BU of 4ydz by Molmil](/molmil-images/mine/4ydz) | Stress-induced protein 1 from Caenorhabditis elegans | Descriptor: | Stress-induced protein 1 | Authors: | Fleckenstein, T, Kastenmueller, A, Stein, M.L, Peters, C, Daake, M, Krause, M, Weinfurtner, D, Haslbeck, M, Weinkauf, S, Groll, M, Buchner, J. | Deposit date: | 2015-02-23 | Release date: | 2015-06-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | The Chaperone Activity of the Developmental Small Heat Shock Protein Sip1 Is Regulated by pH-Dependent Conformational Changes. Mol.Cell, 58, 2015
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1URC
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![BU of 1urc by Molmil](/molmil-images/mine/1urc) | Cyclin A binding groove inhibitor Ace-Arg-Lys-Leu-Phe-Gly | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, PEPTIDE INHIBITOR | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | Deposit date: | 2003-10-28 | Release date: | 2003-10-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, synthesis, biological activity and structural analysis of cyclic peptide inhibitors targeting the substrate recruitment site of cyclin-dependent kinase complexes. Org. Biomol. Chem., 2, 2004
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2ZPR
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![BU of 2zpr by Molmil](/molmil-images/mine/2zpr) | |
6QAL
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![BU of 6qal by Molmil](/molmil-images/mine/6qal) | ERK2 mini-fragment binding | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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6QAW
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![BU of 6qaw by Molmil](/molmil-images/mine/6qaw) | ERK2 mini-fragment binding | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-19 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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2ZB5
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![BU of 2zb5 by Molmil](/molmil-images/mine/2zb5) | Crystal structure of the measles virus hemagglutinin (complex-sugar-type) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin protein | Authors: | Hashiguchi, T, Kajikawa, M, Maita, N, Takeda, M, Kuroki, K, Sasaki, K, Kohda, D, Yanagi, Y, Maenaka, K. | Deposit date: | 2007-10-16 | Release date: | 2007-11-06 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure of measles virus hemagglutinin provides insight into effective vaccines Proc.Natl.Acad.Sci.Usa, 104, 2007
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8JFC
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![BU of 8jfc by Molmil](/molmil-images/mine/8jfc) | V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 6 (B21591), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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4QDN
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![BU of 4qdn by Molmil](/molmil-images/mine/4qdn) | Crystal Structure of the endo-beta-N-acetylglucosaminidase from Thermotoga maritima | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Flagellar protein FlgJ [peptidoglycan hydrolase], PHOSPHATE ION | Authors: | Lipski, A, Nurizzo, D, Bourne, Y, Vincent, F. | Deposit date: | 2014-05-14 | Release date: | 2014-11-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and biochemical characterization of the beta-N-acetylglucosaminidase from Thermotoga maritima: Toward rationalization of mechanistic knowledge in the GH73 family. Glycobiology, 25, 2015
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8JFB
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![BU of 8jfb by Molmil](/molmil-images/mine/8jfb) | V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 4 (B21588), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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8JFD
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![BU of 8jfd by Molmil](/molmil-images/mine/8jfd) | V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M. | Deposit date: | 2023-05-17 | Release date: | 2023-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy. Rsc Med Chem, 14, 2023
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2V8V
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![BU of 2v8v by Molmil](/molmil-images/mine/2v8v) | Crystal structure of mutant R322A of beta-alanine synthase from Saccharomyces kluyveri | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BETA-ALANINE SYNTHASE, N-(AMINOCARBONYL)-BETA-ALANINE, ... | Authors: | Lundgren, S, Andersen, B, Piskur, J, Dobritzsch, D. | Deposit date: | 2007-08-15 | Release date: | 2007-10-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structures of Yeast -Alanine Synthase Complexes Reveal the Mode of Substrate Binding and Large Scale Domain Closure Movements. J.Biol.Chem., 282, 2007
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3BRW
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![BU of 3brw by Molmil](/molmil-images/mine/3brw) | Structure of the Rap-RapGAP complex | Descriptor: | BERYLLIUM TRIFLUORIDE ION, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Scrima, A, Thomas, C, Deaconescu, D, Wittinghofer, A. | Deposit date: | 2007-12-21 | Release date: | 2008-03-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | The Rap-RapGAP complex: GTP hydrolysis without catalytic glutamine and arginine residues Embo J., 27, 2008
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3FPF
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![BU of 3fpf by Molmil](/molmil-images/mine/3fpf) | Crystal Structure of MtNAS in complex with MTA and tNA | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, BROMIDE ION, N-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]-L-glutamic acid, ... | Authors: | Dreyfus, C, Pignol, D, Arnoux, P. | Deposit date: | 2009-01-05 | Release date: | 2009-10-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Crystallographic snapshots of iterative substrate translocations during nicotianamine synthesis in Archaea Proc.Natl.Acad.Sci.USA, 106, 2009
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4QI5
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![BU of 4qi5 by Molmil](/molmil-images/mine/4qi5) | Dehydrogenase domain of Myriococcum thermophilum cellobiose dehydrogenase with bound cellobionolactam, MtDH | Descriptor: | (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | Authors: | Tan, T.C, Gandini, R, Sygmund, C, Kittl, R, Haltrich, D, Ludwig, R, Hallberg, B.M, Divne, C. | Deposit date: | 2014-05-30 | Release date: | 2015-07-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for cellobiose dehydrogenase action during oxidative cellulose degradation. Nat Commun, 6, 2015
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6PVK
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![BU of 6pvk by Molmil](/molmil-images/mine/6pvk) | Bacterial 45SRbgA ribosomal particle class A | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | Authors: | Ortega, J, Seffouh, A, Jain, N, Jahagirdar, D, Basu, K, Razi, A, Ni, X, Guarne, A, Britton, R.A. | Deposit date: | 2019-07-20 | Release date: | 2019-09-18 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural consequences of the interaction of RbgA with a 50S ribosomal subunit assembly intermediate. Nucleic Acids Res., 47, 2019
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3BU2
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![BU of 3bu2 by Molmil](/molmil-images/mine/3bu2) | Crystal structure of a tRNA-binding protein from Staphylococcus saprophyticus subsp. saprophyticus. Northeast Structural Genomics Consortium target SyR77 | Descriptor: | Putative tRNA-binding protein | Authors: | Seetharaman, J, Su, M, Forouhar, F, Wang, D, Fang, Y, Cunningham, K, Ma, L.-C, Xia, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2007-12-31 | Release date: | 2008-01-22 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of a tRNA-binding protein from Staphylococcus saprophyticus subsp. saprophyticus. To be Published
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8J85
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![BU of 8j85 by Molmil](/molmil-images/mine/8j85) | Cryo-EM structure of ochratoxin A-detoxifying amidohydrolase ADH3 mutant S88E in complex with ochratoxin A | Descriptor: | (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid, Amidohydrolase family protein, ZINC ION | Authors: | Dai, L.H, Niu, D, Huang, J.-W, Li, X, Shen, P.P, Li, H, Hu, Y.M, Yang, Y, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-04-30 | Release date: | 2023-08-30 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Cryo-EM structure and rational engineering of a superefficient ochratoxin A-detoxifying amidohydrolase. J Hazard Mater, 458, 2023
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4YV8
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![BU of 4yv8 by Molmil](/molmil-images/mine/4yv8) | Crystal structure of cathepsin K bound to the covalent inhibitor lichostatinal | Descriptor: | Cathepsin K, Lichostatinal, SULFATE ION | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | Deposit date: | 2015-03-19 | Release date: | 2016-05-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts. J.Nat.Prod., 79, 2016
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8JEU
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![BU of 8jeu by Molmil](/molmil-images/mine/8jeu) | |
3BVQ
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![BU of 3bvq by Molmil](/molmil-images/mine/3bvq) | Crystal Structure of Apo NotI Restriction Endonuclease | Descriptor: | FE (III) ION, NotI restriction endonuclease, SULFATE ION | Authors: | Lambert, A.R, Sussman, D, Shen, B, Stoddard, B.L. | Deposit date: | 2008-01-07 | Release date: | 2008-01-22 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of the Rare-Cutting Restriction Endonuclease NotI Reveal a Unique Metal Binding Fold Involved in DNA Binding. Structure, 16, 2008
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8JET
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![BU of 8jet by Molmil](/molmil-images/mine/8jet) | |