6T3D
 
 | | Crystal structure of AmpC from E.coli | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-10 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli .
Biomolecules, 10, 2020
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6T7L
 | | Crystal structure of AmpC from E.coli with Nacubactam (OP0595) | | Descriptor: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-lactamase, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-22 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Antimicrob.Agents Chemother., 65, 2021
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6T35
 | | Crystal structure of AmpC from E.coli with Enmetazobactam (AAI-101) | | Descriptor: | Beta-lactamase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-10 | | Release date: | 2020-11-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6T8V
 | | Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | | Descriptor: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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7MI8
 | | Signal subtracted reconstruction of AAA5 and AAA6 domains of dynein in the presence of a pyrazolo-pyrimidinone-based compound, Model 5 | | Descriptor: | Fusion protein of Dynein and Endolysin | | Authors: | Santarossa, C.C, Coudray, N, Urnavicius, L, Ekiert, D.C, Bhabha, G, Kapoor, T.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Targeting allostery in the Dynein motor domain with small molecule inhibitors.
Cell Chem Biol, 28, 2021
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7MI3
 | | Signal subtracted reconstruction of AAA2, AAA3, and AAA4 domains of dynein in the presence of a pyrazolo-pyrimidinone-based compound, Model 4 | | Descriptor: | (8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile, ADENOSINE-5'-TRIPHOSPHATE, Fusion protein of Dynein and Endolysin, ... | | Authors: | Santarossa, C.C, Coudray, N, Urnavicius, L, Ekiert, D.C, Bhabha, G, Kapoor, T.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Targeting allostery in the Dynein motor domain with small molecule inhibitors.
Cell Chem Biol, 28, 2021
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5DUA
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7MI6
 | | Yeast dynein motor domain in the presence of a pyrazolo-pyrimidinone-based compound, Model 1 | | Descriptor: | (8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile, ADENOSINE-5'-TRIPHOSPHATE, Fusion protein of Dynein and Endolysin, ... | | Authors: | Santarossa, C.C, Urnavicius, L, Coudray, N, Ekeirt, D.C, Bhabha, G, Kapoor, T.M. | | Deposit date: | 2021-04-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Targeting allostery in the Dynein motor domain with small molecule inhibitors.
Cell Chem Biol, 28, 2021
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5DW7
 | | Crystal structure of the unliganded geosmin synthase N-terminal domain from Streptomyces coelicolor | | Descriptor: | Germacradienol/geosmin synthase | | Authors: | Lombardi, P.M, Harris, G.G, Pemberton, T.A, Matsui, T, Weiss, T.M, Cole, K.E, Koksal, M, Murphy, F.V, Vedula, L.S, Chou, W.K, Cane, D.E, Christianson, D.W. | | Deposit date: | 2015-09-22 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Structural Studies of Geosmin Synthase, a Bifunctional Sesquiterpene Synthase with alpha alpha Domain Architecture That Catalyzes a Unique Cyclization-Fragmentation Reaction Sequence.
Biochemistry, 54, 2015
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7MI1
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1HZ2
 | | SOLUTION NMR STRUCTURE OF SELF-COMPLEMENTARY DUPLEX 5'-D(AGGCG*CCT)2 CONTAINING A TRIMETHYLENE CROSSLINK AT THE N2 POSITION OF G*. MODEL OF A MALONDIALDEHYDE CROSSLINK | | Descriptor: | DNA (5'-D(*AP*GP*GP*CP*GP*CP*CP*T)-3'), PROPANE | | Authors: | Dooley, P.A, Tsarouhtsis, D, Korbel, G.A, Nechev, L.V, Shearer, J, Zegar, I.S, Harris, C.M, Stone, M.P, Harris, T.M. | | Deposit date: | 2001-01-23 | | Release date: | 2001-02-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural studies of an oligodeoxynucleotide containing a trimethylene interstrand cross-link in a 5'-(CpG) motif: model of a malondialdehyde cross-link.
J.Am.Chem.Soc., 123, 2001
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1HZJ
 | | HUMAN UDP-GALACTOSE 4-EPIMERASE: ACCOMMODATION OF UDP-N-ACETYLGLUCOSAMINE WITHIN THE ACTIVE SITE | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Thoden, J.B, Wohlers, T.M, Fridovich-Keil, J.L, Holden, H.M. | | Deposit date: | 2001-01-25 | | Release date: | 2001-05-09 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Human UDP-galactose 4-epimerase. Accommodation of UDP-N-acetylglucosamine within the active site.
J.Biol.Chem., 276, 2001
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5DU9
 | | First condensation domain of the calcium-dependent antibiotic synthetase in complex with substrate analogue 2a | | Descriptor: | (2S)-2-amino-N-butyl-propanamide, CDA peptide synthetase I, CHLORIDE ION, ... | | Authors: | Bloudoff, K, Alonzo, D.A, Schmeing, T.M. | | Deposit date: | 2015-09-18 | | Release date: | 2016-03-30 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Chemical Probes Allow Structural Insight into the Condensation Reaction of Nonribosomal Peptide Synthetases.
Cell Chem Biol, 23, 2016
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5DS2
 | | Core domain of the class I small heat-shock protein HSP 18.1 from Pisum sativum | | Descriptor: | 18.1 kDa class I heat shock protein, SULFATE ION | | Authors: | Shepherd, D.A, Laganowsky, A, Allison, T.M, Hochberg, G.K.A, Benesch, J.L.P. | | Deposit date: | 2015-09-16 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural principles that enable oligomeric small heat-shock protein paralogs to evolve distinct functions.
Science, 359, 2018
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1HY7
 | | A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 | | Descriptor: | CALCIUM ION, R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID, STROMELYSIN-1, ... | | Authors: | Natchus, M.G, Bookland, R.G, Laufersweiler, M.J, Pikul, S, Almstead, N.G, De, B, Janusz, M.J, Hsieh, L.C, Gu, F, Pokross, M.E, Patel, V.S, Garver, S.M, Peng, S.X, Branch, T.M, King, S.L, Baker, T.R, Foltz, D.J, Mieling, G.E. | | Deposit date: | 2001-01-18 | | Release date: | 2002-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of new carboxylic acid-based MMP inhibitors derived from functionalized propargylglycines.
J.Med.Chem., 44, 2001
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7MR1
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7MR0
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7MR3
 | | Cryo-EM structure of RecBCD-DNA complex with docked RecBNuc and stabilized RecD | | Descriptor: | DNA (60-MER), RecBCD enzyme subunit RecB, RecBCD enzyme subunit RecC, ... | | Authors: | Hao, L, Zhang, R, Lohman, T.M. | | Deposit date: | 2021-05-07 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Heterogeneity in E. coli RecBCD Helicase-DNA Binding and Base Pair Melting.
J.Mol.Biol., 433, 2021
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7MR4
 | | Cryo-EM structure of RecBCD-DNA complex with undocked RecBNuc and flexible RecD | | Descriptor: | DNA (60-MER), RecBCD enzyme subunit RecB, RecBCD enzyme subunit RecC, ... | | Authors: | Hao, L, Zhang, R, Lohman, T.M. | | Deposit date: | 2021-05-07 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Heterogeneity in E. coli RecBCD Helicase-DNA Binding and Base Pair Melting.
J.Mol.Biol., 433, 2021
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7MR2
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7MQX
 | | P. putida mandelate racemase forms an oxobenzoxaborole adduct with 2-formylphenylboronic acid | | Descriptor: | (3S)-2,1-benzoxaborole-1,3(3H)-diol, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Grandinetti, L, Bearne, S.L, St.Maurice, M. | | Deposit date: | 2021-05-06 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.914 Å) | | Cite: | Slow-Onset, Potent Inhibition of Mandelate Racemase by 2-Formylphenylboronic Acid. An Unexpected Adduct Clasps the Catalytic Machinery.
Biochemistry, 2021
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4ZO1
 | | Crystal Structure of the T3-bound TR-beta Ligand-binding Domain in complex with RXR-alpha | | Descriptor: | 3,5,3'TRIIODOTHYRONINE, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha, ... | | Authors: | Bruning, J.B, Kojetin, D.J, Matta-Camacho, E, Hughes, T.S, Srinivasan, S, Nwachukwu, J.C, Cavett, V, Nowak, J, Chalmers, M.J, Marciano, D.P, Kamenecka, T.M, Rance, M, Shulman, A.I, Mangelsdorf, D.J, Griffin, P.R, Nettles, K.W. | | Deposit date: | 2015-05-05 | | Release date: | 2015-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.221 Å) | | Cite: | Structural mechanism for signal transduction in RXR nuclear receptor heterodimers.
Nat Commun, 6, 2015
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1J79
 | | Molecular Structure of Dihydroorotase: A Paradigm for Catalysis Through the Use of a Binuclear Metal Center | | Descriptor: | N-CARBAMOYL-L-ASPARTATE, OROTIC ACID, ZINC ION, ... | | Authors: | Thoden, J.B, Phillips Jr, G.N, Neal, T.M, Raushel, F.M, Holden, H.M. | | Deposit date: | 2001-05-16 | | Release date: | 2001-06-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular structure of dihydroorotase: a paradigm for catalysis through the use of a binuclear metal center.
Biochemistry, 40, 2001
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7MLF
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7 | | Descriptor: | 3C-like proteinase, N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide | | Authors: | Sharon, I, Stille, J, Tjutrins, J, Wang, G, Venegas, F.A, Hennecker, C, Rueda, A.M, Miron, C.E, Pinus, S, Labarre, A, Patrascu, M.B, Vlaho, D, Huot, M, Mittermaier, A.K, Moitessier, N, Schmeing, T.M. | | Deposit date: | 2021-04-28 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors.
Eur.J.Med.Chem., 229, 2021
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7MLG
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C63 | | Descriptor: | (2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide, 3C-like proteinase | | Authors: | Sharon, I, Stille, J, Tjutrins, J, Wang, G, Venegas, F.A, Hennecker, C, Rueda, A.M, Miron, C.E, Pinus, S, Labarre, A, Patrascu, M.B, Vlaho, D, Huot, M, Mittermaier, A.K, Moitessier, N, Schmeing, T.M. | | Deposit date: | 2021-04-28 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors.
Eur.J.Med.Chem., 229, 2021
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