367D
 
 | | 1.2 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/5-BROMO-9-AMINO-DACA COMPLEX | | Descriptor: | 5'-D(*CP*GP*(BRU)P*AP*CP*G)-3', 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE, BROMIDE ION | | Authors: | Todd, A.K, Adams, A, Thorpe, J.H, Denny, W.A, Cardin, C.J. | | Deposit date: | 1997-12-19 | | Release date: | 2003-03-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethlyamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5Br-U)ACG)2 at 1.3-angstrom resolution
J.Med.Chem., 42, 1999
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4JXH
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3BMN
 | | Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX3) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ... | | Authors: | Martini, V.P, Iulek, J, Tulloch, L.B, Hunter, W.N. | | Deposit date: | 2007-12-13 | | Release date: | 2008-12-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
J.Med.Chem., 53, 2010
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3QGD
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3A2O
 | | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | | Descriptor: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | | Authors: | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | | Deposit date: | 2009-05-26 | | Release date: | 2010-03-02 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket.
J.Med.Chem., 52, 2009
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3RLR
 | | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | | Descriptor: | 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha, PHOSPHATE ION | | Authors: | Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R. | | Deposit date: | 2011-04-20 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 21, 2011
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3BMQ
 | | Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX5) | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(benzylsulfanyl)pyrimidine-2,4-diamine, ACETATE ION, ... | | Authors: | Martini, V.P, Iulek, J, Hunter, W.N. | | Deposit date: | 2007-12-13 | | Release date: | 2008-12-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
J.Med.Chem., 53, 2010
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3BMC
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3PNF
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2-chlorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S, Poulos, T.L. | | Deposit date: | 2010-11-18 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Improved synthesis of chiral pyrrolidine inhibitors and their binding properties to neuronal nitric oxide synthase.
J.Med.Chem., 54, 2011
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2M3N
 | | Peptide leucine arginine | | Descriptor: | Peptide leucine arginine | | Authors: | Polte, T. | | Deposit date: | 2013-01-23 | | Release date: | 2013-09-11 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Therapeutic potential of the Peptide leucine arginine as a new nonplant bowman-birk-like serine protease inhibitor.
J.Med.Chem., 56, 2013
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3SDG
 | | Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. | | Descriptor: | 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, HTH-type transcriptional regulator EthR | | Authors: | Flipo, M, Desroses, M, Lecat-Guillet, N, Villemagne, B, Blondiaux, N, Leroux, F, Piveteau, C, Mathys, V, Flament, M.P, Siepmann, J, Villeret, V, Wohlkonig, A, Wintjens, R, Soror, S.H, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, D prez, B, Baulard, A.R, Willand, N. | | Deposit date: | 2011-06-09 | | Release date: | 2011-12-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
J.Med.Chem., 55, 2012
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2FYV
 | | Golgi alpha-mannosidase II complex with an amino-salacinol carboxylate analog | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID, ... | | Authors: | Kuntz, D.A, Hamlet, T, Rose, D.R. | | Deposit date: | 2006-02-08 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis, enzymatic activity, and X-ray crystallography of an unusual class of amino acids.
Bioorg.Med.Chem., 14, 2006
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2MCO
 | | Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence | | Descriptor: | SODIUM ION, human telomere quadruplex, tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L enantiomer | | Authors: | Williamson, M.P, Wilson, T, Thomas, J.A, Felix, V, Costa, P.J. | | Deposit date: | 2013-08-22 | | Release date: | 2013-10-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence.
J.Med.Chem., 56, 2013
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2M3I
 | | Characterization of a Novel Alpha4/6-Conotoxin TxIC from Conus textile that Potently Blocks alpha3beta4 Nicotinic Acetylcholine Receptors | | Descriptor: | Alpha-conotoxin | | Authors: | Luo, S, Zhangsun, D, Zhu, X, Wu, Y, Hu, Y, Christensen, S, Akcan, M, Craik, D.J, McIntosh, J.M. | | Deposit date: | 2013-01-20 | | Release date: | 2013-12-04 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Characterization of a Novel alpha-Conotoxin TxID from Conus textile That Potently Blocks Rat alpha 3 beta 4 Nicotinic Acetylcholine Receptors.
J.Med.Chem., 56, 2013
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2MCC
 | | Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence | | Descriptor: | human_telomere_quadruplex, tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) | | Authors: | Williamson, M.P, Wilson, T, Thomas, J.A, Felix, V, Costa, P.J. | | Deposit date: | 2013-08-18 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence.
J.Med.Chem., 56, 2013
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3RM8
 | | AMCase in complex with Compound 2 | | Descriptor: | 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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2MU8
 | | Residues belonging the n-terminal region derived of merozoite surface protein-2 of plasmodium falciparum | | Descriptor: | MSP-2 peptide | | Authors: | Cifuentes, G, Patarroyo, M.E, Urquiza, M, Ramirez, L.E, Reyes, C, Rodriguez, R. | | Deposit date: | 2014-09-04 | | Release date: | 2014-11-12 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Distorting malaria peptide backbone structure to enable fitting into MHC class II molecules renders modified peptides immunogenic and protective.
J.Med.Chem., 46, 2003
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2MTU
 | | Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-trans dicarba RgIA | | Descriptor: | Dicarba Analogues of alpha-Conotoxin RgIA | | Authors: | Chhabra, S, Robinson, S.D, Norton, R.S. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability, and Activity at Potential Pain Targets.
J.Med.Chem., 57, 2014
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5A8Z
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile, Neutrophil elastase, ... | | Authors: | von Nussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | | Deposit date: | 2015-07-17 | | Release date: | 2016-08-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
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3ST5
 | | Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A | | Descriptor: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2011-07-08 | | Release date: | 2011-08-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Design of HIV-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes as P2-Ligands: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Crystal Structure.
J.Med.Chem., 54, 2011
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5O7I
 | | ERK5 in complex with a pyrrole inhibitor | | Descriptor: | 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 7 | | Authors: | Tucker, J.A, Heptinstall, A, Myers, S. | | Deposit date: | 2017-06-08 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4.
Eur.J.Med.Chem., 178, 2019
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3SFI
 | | Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors. | | Descriptor: | 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one, Transcriptional regulatory repressor protein (TETR-family) | | Authors: | Flipo, M, Desroses, M, Lecat-Guillet, N, Villemagne, B, Blondiaux, N, Leroux, F, Piveteau, C, Mathys, V, Flament, M.P, Siepmann, J, Villeret, V, Wohlkonig, A, Wintjens, R, Soror, S.H, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, D prez, B, Baulard, A.R, Willand, N. | | Deposit date: | 2011-06-13 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
J.Med.Chem., 55, 2012
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3SVQ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(2,3-difluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-07-12 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
J.Med.Chem., 54, 2011
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8QPR
 | | SARS-CoV-2 S protein bound to human neutralising antibody UZGENT_G5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, IgG heavy chain - FAB, ... | | Authors: | Remaut, H, Reiter, D, Vandenkerckhove, L, Acar, D.D, Witkowski, W, Gerlo, S. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Integrating artificial intelligence-based epitope prediction in a SARS-CoV-2 antibody discovery pipeline: caution is warranted.
Ebiomedicine, 100, 2024
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8QQ0
 | | SARS-CoV-2 S protein bound to neutralising antibody UZGENT_A3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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: | Remaut, H, Reiter, D, Vandenkerckhove, L, Acar, D.D, Witkowski, W, Gerlo, S. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Integrating artificial intelligence-based epitope prediction in a SARS-CoV-2 antibody discovery pipeline: caution is warranted.
Ebiomedicine, 100, 2024
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