6BZ2
 
 | | Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-12-22 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.
ChemMedChem, 13, 2018
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9HVP
 | | Design, activity and 2.8 Angstroms crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease | | Descriptor: | HIV-1 Protease, benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate | | Authors: | Neidhart, D.J, Erickson, J. | | Deposit date: | 1990-11-06 | | Release date: | 1992-04-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, activity, and 2.8 A crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease.
Science, 249, 1990
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4YDG
 | | Crystal structure of compound 10 in complex with HTLV-1 Protease | | Descriptor: | HTLV-1 protease, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), SULFATE ION | | Authors: | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | | Deposit date: | 2015-02-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
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3O7W
 | | The Crystal Structure of Human Leucine Carboxyl Methyltransferase 1 | | Descriptor: | GLYCEROL, Leucine carboxyl methyltransferase 1, S-ADENOSYLMETHIONINE, ... | | Authors: | Tsai, M.L, Cronin, N, Djordjevic, S. | | Deposit date: | 2010-08-01 | | Release date: | 2010-09-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of human leucine carboxyl methyltransferase 1 that regulates protein phosphatase PP2A
Acta Crystallogr.,Sect.D, 67, 2011
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2BE2
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with R221239 | | Descriptor: | 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Himmel, D.M, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Nguyen, C.H, Grierson, D.S, Arnold, E. | | Deposit date: | 2005-10-21 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
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3OBI
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6MKL
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-function analysis of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142.
To Be Published
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5H6K
 | | DNA targeting ADP-ribosyltransferase Pierisin-1 | | Descriptor: | 1,2-ETHANEDIOL, Pierisin-1 | | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | | Deposit date: | 2016-11-14 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1
J. Biol. Chem., 292, 2017
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6B6G
 | | Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction | | Descriptor: | (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Mascarenhas, R, Juncosa, J.I, Takaya, K, Le, L.V, Moschitto, M.J, Silverman, R.B, Liu, D. | | Deposit date: | 2017-10-02 | | Release date: | 2018-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and Mechanism of (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic Acid, a Highly Potent gamma-Aminobutyric Acid Aminotransferase Inactivator for the Treatment of Addiction.
J. Am. Chem. Soc., 140, 2018
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6BG5
 | | Structure of 1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea bound to DCN1 | | Descriptor: | Endolysin, DCN1-like protein 1 chimera, N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-10-27 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation.
J. Med. Chem., 61, 2018
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1BWV
 | | Activated Ribulose 1,5-Bisphosphate Carboxylase/Oxygenase (RUBISCO) Complexed with the Reaction Intermediate Analogue 2-Carboxyarabinitol 1,5-Bisphosphate | | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, PROTEIN (RIBULOSE BISPHOSPHATE CARBOXYLASE) | | Authors: | Sugawara, H, Yamamoto, H, Shibata, N, Inoue, T, Miyake, C, Yokota, A, Kai, Y. | | Deposit date: | 1998-09-29 | | Release date: | 1999-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of carboxylase reaction-oriented ribulose 1, 5-bisphosphate carboxylase/oxygenase from a thermophilic red alga, Galdieria partita.
J.Biol.Chem., 274, 1999
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5HRW
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with 1-propylisochromeno[3,4-c]pyrazol-5(2H)-one) compound | | Descriptor: | 1,2-ETHANEDIOL, 1-propylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1, ... | | Authors: | Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. | | Deposit date: | 2016-01-24 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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6UWC
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
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6DU6
 | | Crystal structure of the pyruvate kinase (PK1) from the mosquito Aedes aegypti | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Pyruvate kinase | | Authors: | Pizarro, J.C, Scaraffia, P.Y, Petchampai, N, Murillo-Solano, C. | | Deposit date: | 2018-06-19 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.513 Å) | | Cite: | Distinctive regulatory properties of pyruvate kinase 1 from Aedes aegypti mosquitoes.
Insect Biochem. Mol. Biol., 104, 2018
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5H6M
 | | DNA targeting ADP-ribosyltransferase Pierisin-1 | | Descriptor: | 1,2-ETHANEDIOL, Pierisin-1 | | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | | Deposit date: | 2016-11-14 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1
J. Biol. Chem., 292, 2017
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5H6L
 | | DNA targeting ADP-ribosyltransferase Pierisin-1 in complex with beta-NAD+ | | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pierisin-1 | | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | | Deposit date: | 2016-11-14 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1
J. Biol. Chem., 292, 2017
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5EI8
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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4ZIP
 | | HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand) | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-04-28 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.
Bioorg.Med.Chem.Lett., 25, 2015
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1C6Y
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1C6X
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6BU7
 | | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD130 1-[2-(Piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole | | Descriptor: | 1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Bryson, S, De Gasparo, R, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | | Deposit date: | 2017-12-08 | | Release date: | 2018-06-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma.
ChemMedChem, 13, 2018
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5II1
 | | Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 1-methylisochromeno[3,4-c]pyrazol-5(3H)-one | | Descriptor: | 1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Myrianthopoulos, V, Mikros, E, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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7UUU
 | | First bromodomain of BRDT liganded with compound 2c | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | | Authors: | Schonbrunn, E, Chan, A. | | Deposit date: | 2022-04-29 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Arch Pharm, 355, 2022
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7UOQ
 | | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID | | Descriptor: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION | | Authors: | Lewis, H.A, Muckelbauer, J.K. | | Deposit date: | 2022-04-13 | | Release date: | 2022-07-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8867 Å) | | Cite: | Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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6DJ7
 | | HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand) | | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | | Deposit date: | 2018-05-24 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
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