6H37
 
 | | The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide | | Descriptor: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 7, ZINC ION | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6H3Q
 | | Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide | | Descriptor: | 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Ferraroni, M, Angeli, A, Supuran, C. | | Deposit date: | 2018-07-19 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Discovery of new 2, 5-disubstituted 1,3-selenazoles as selective human carbonic anhydrase IX inhibitors with potent anti-tumor activity.
Eur.J.Med.Chem., 157, 2018
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6VLW
 | | Crystal Structure of 426cOD in Complex with VRC01 Fab | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 426cOD, ... | | Authors: | Weidle, C, Pancera, M. | | Deposit date: | 2020-01-27 | | Release date: | 2020-12-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | HIV-1 VRC01 Germline-Targeting Immunogens Select Distinct Epitope-Specific B Cell Receptors.
Immunity, 53, 2020
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1FBE
 | | CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM OF THE NEUTRAL FORM OF FRUCTOSE-1,6-BISPHOSPHATASE | | Descriptor: | 2,5-anhydro-1,6-di-O-phosphono-D-glucitol, FRUCTOSE 1,6-BISPHOSPHATASE, ZINC ION | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Ke, H, Lipscomb, W.N. | | Deposit date: | 1992-10-16 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystallographic studies of the catalytic mechanism of the neutral form of fructose-1,6-bisphosphatase.
Biochemistry, 32, 1993
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5K75
 | | IRAK4 in complex with Compound 1 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-25 | | Release date: | 2017-12-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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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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7AP1
 | | Klebsiella pneumoniae Seryl-tRNA synthetase in Complex with Compound SerS7HMDDA | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Serine-tRNA ligase, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-10-15 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors.
Molecules, 25, 2020
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7UTY
 | | First bromodomain of BRD4 liganded with compound 2c | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, 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: | 2022-04-28 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Arch Pharm, 355, 2022
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6HSP
 | | Crystal structure of the zebrafish peroxisomal SCP2-thiolase (type-1) in complex with CoA and octanoyl-CoA | | Descriptor: | COENZYME A, GLYCEROL, OCTANOYL-COENZYME A, ... | | Authors: | Wierenga, R.K, Kiema, T.R, Thapa, C.J. | | Deposit date: | 2018-10-01 | | Release date: | 2019-01-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | The peroxisomal zebrafish SCP2-thiolase (type-1) is a weak transient dimer as revealed by crystal structures and native mass spectrometry.
Biochem. J., 476, 2019
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8AMY
 | | High-resolution crystal structure of the Mu8.1 conotoxin from Conus Mucronatus | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BICARBONATE ION, ... | | Authors: | Mueller, E, Hackney, C.M, Ellgaard, L, Morth, J.P. | | Deposit date: | 2022-08-04 | | Release date: | 2023-08-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | High-resolution crystal structure of the Mu8.1 conotoxin from Conus mucronatus.
Acta Crystallogr.,Sect.F, 79, 2023
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5KRS
 | | HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid | | Descriptor: | 3-pyrrol-1-ylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, Integrase | | Authors: | Patel, D, Bauman, J.D, Arnold, E. | | Deposit date: | 2016-07-07 | | Release date: | 2016-09-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
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5OUJ
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 | | Descriptor: | 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-24 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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5IRU
 | | Crystal structure of avidin in complex with 1-biotinylpyrene | | Descriptor: | 1-biotinylpyrene, 2-acetamido-2-deoxy-beta-D-glucopyranose, Avidin | | Authors: | Strzelczyk, P, Bujacz, G. | | Deposit date: | 2016-03-14 | | Release date: | 2016-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Characterization of the Avidin Interactions with Fluorescent Pyrene-Conjugates: 1-Biotinylpyrene and 1-Desthiobiotinylpyrene.
Molecules, 21, 2016
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6VP0
 | | Human Diacylglycerol Acyltransferase 1 in complex with oleoyl-CoA | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Diacylglycerol O-acyltransferase 1, Lauryl Maltose Neopentyl Glycol, ... | | Authors: | Wang, L, Qian, H, Han, Y, Nian, Y, Ren, Z, Zhang, H, Hu, L, Prasad, B.V.V, Yan, N, Zhou, M. | | Deposit date: | 2020-02-01 | | Release date: | 2020-05-13 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure and mechanism of human diacylglycerol O-acyltransferase 1.
Nature, 581, 2020
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7T78
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7TO5
 | | HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | | Descriptor: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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7TO6
 | | HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] | | Descriptor: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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6HNR
 | | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) | | Descriptor: | 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, GLYCEROL, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-09-17 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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4BUH
 | | Human IgE against the major allergen Bet v 1 - Crystal structure of clone M0418 scFv | | Descriptor: | 1,2-ETHANEDIOL, CLONE M0418 SCFV, DI(HYDROXYETHYL)ETHER | | Authors: | Davies, A.M, Levin, M, Lilljekvist, M, Carlsson, F, Gould, H.J, Sutton, B.J, Ohlin, M. | | Deposit date: | 2013-06-20 | | Release date: | 2013-11-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Human Ige Against the Major Allergen Bet V 1 - Defining an Epitope with Limited Cross-Reactivity between Different Pr-10 Family Proteins
Clin.Exp.Allergy, 44, 2014
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5IWG
 | | HDAC2 WITH LIGAND BRD4884 | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Steinbacher, S. | | Deposit date: | 2016-03-22 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5W4W
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5BU6
 | | Structure of BpsB deaceylase domain from Bordetella bronchiseptica | | Descriptor: | 1,2-ETHANEDIOL, BpsB (PgaB), Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase, ... | | Authors: | Little, D.J, Bamford, N.C, Howell, P.L. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | The Protein BpsB Is a Poly-beta-1,6-N-acetyl-d-glucosamine Deacetylase Required for Biofilm Formation in Bordetella bronchiseptica.
J.Biol.Chem., 290, 2015
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6DH5
 | | Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass6 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.008 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6H2Z
 | | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide. | | Descriptor: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6DGZ
 | | Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass6 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.994 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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