8QKB
 
 | | Crystal structure of human cathepsin L in complex with the vinyl sulfone inhibitor K777 | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-09-14 | | Release date: | 2023-09-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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6OBS
 | | PP1 Y134K | | Descriptor: | GLYCEROL, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Choy, M.S, Moon, T.M, Bray, J.A, Archuleta, T.L, Shi, W, Peti, W, Page, R. | | Deposit date: | 2019-03-21 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.803 Å) | | Cite: | SDS22 selectively recognizes and traps metal-deficient inactive PP1.
Proc.Natl.Acad.Sci.USA, 116, 2019
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8QXS
 | | CryoEM structure of a GroEL14-GroES7 complex in presence of ADP-BeFx with wide GroEL7 trans ring conformation | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Chaperonin GroEL, ... | | Authors: | Wagner, J, Caravajal, A.I, Beck, F, Bracher, A, Wan, W, Bohn, S, Koerner, R, Baumeister, W, Fernandez-Busnadiego, R, Hartl, F.U. | | Deposit date: | 2023-10-25 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Visualizing chaperonin function in situ by cryo-electron tomography.
Nature, 2024
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8QXT
 | | CryoEM structure of a GroEL14-GroES7 complex in presence of ADP-BeFx with narrow GroEL7 trans ring conformation | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Chaperonin GroEL, ... | | Authors: | Wagner, J, Caravajal, A.I, Beck, F, Bracher, A, Wan, W, Bohn, S, Koerner, R, Baumeister, W, Fernandez-Busnadiego, R, Hartl, F.U. | | Deposit date: | 2023-10-25 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Visualizing chaperonin function in situ by cryo-electron tomography.
Nature, 2024
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8QXV
 | | In situ structure average of GroEL14-GroES7 complexes with narrow GroEL7 trans ring conformation in Escherichia coli cytosol obtained by cryo electron tomography | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Chaperonin GroEL, ... | | Authors: | Wagner, J, Caravajal, A.I, Beck, F, Bracher, A, Wan, W, Bohn, S, Koerner, R, Baumeister, W, Fernandez-Busnadiego, R, Hartl, F.U. | | Deposit date: | 2023-10-25 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (13.6 Å) | | Cite: | Visualizing chaperonin function in situ by cryo-electron tomography.
Nature, 2024
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8QXU
 | | In situ structure average of GroEL14-GroES7 complexes with wide GroEL7 trans ring conformation in Escherichia coli cytosol obtained by cryo electron tomography | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Chaperonin GroEL, ... | | Authors: | Wagner, J, Caravajal, A.I, Beck, F, Bracher, A, Wan, W, Bohn, S, Koerner, R, Baumeister, W, Fernandez-Busnadiego, R, Hartl, F.U. | | Deposit date: | 2023-10-25 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (12 Å) | | Cite: | Visualizing chaperonin function in situ by cryo-electron tomography.
Nature, 2024
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8S99
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S9A
 | | Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | | Descriptor: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S98
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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2WBB
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR | | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E. | | Deposit date: | 2009-02-26 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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2WVP
 | | Synthetically modified OmpG | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-ETHANEDIOL, N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE, ... | | Authors: | Grosse, W, Reiss, P, Reitz, S, Cebi, M, Luebben, W, Koert, U, Essen, L.-O. | | Deposit date: | 2009-10-19 | | Release date: | 2010-07-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and Functional Characterization of a Synthetically Modified Ompg.
Bioorg.Med.Chem., 18, 2010
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2WIH
 | | STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ... | | Authors: | Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M. | | Deposit date: | 2009-05-13 | | Release date: | 2009-07-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
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2X9K
 | | Structure of a E.coli porin | | Descriptor: | OUTER MEMBRANE PROTEIN G, octyl beta-D-glucopyranoside | | Authors: | Korkmaz-Ozkan, F, Koster, S, Kuhlbrandt, W, Mantele, W, Yildiz, O. | | Deposit date: | 2010-03-21 | | Release date: | 2011-01-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Correlation between the Ompg Secondary Structure and its Ph-Dependent Alterations Monitored by Ftir.
J.Mol.Biol., 401, 2010
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6PUJ
 | | Structure of human MAIT A-F7 TCR in complex with human MR1-3`OH-Propyl-5-OP-U | | Descriptor: | 6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
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6PUD
 | | Structure of human MAIT A-F7 TCR in complex with human MR1-5'OH-Pentyl-5-OP-U | | Descriptor: | 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, Human TCR alpha chain, ... | | Authors: | Awad, W, Rossjohn, J. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
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2WIP
 | | STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-1-METHYL-4,5-DIHYDRO- 1H-PYRAZOLO[4,3-H] QUINAZOLINE-3-CARBOXYLIC ACID | | Descriptor: | 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, ... | | Authors: | Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M. | | Deposit date: | 2009-05-14 | | Release date: | 2009-07-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
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6PUG
 | | Structure of human MAIT A-F7 TCR in complex with human MR1-2`OH-Ethyl-5-OP-U | | Descriptor: | 6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Awad, W, Rossjohn, J. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
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6RLR
 | | Crystal structure of CD9 large extracellular loop | | Descriptor: | CD9 antigen | | Authors: | Neviani, V, Kroon-Batenburg, L, Lutz, M, Pearce, N.M, Pos, W, Schotte, R, Spits, H, Gros, P. | | Deposit date: | 2019-05-02 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F.
Life Sci Alliance, 3, 2020
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4ZY5
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2XNI
 | | Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates | | Descriptor: | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), MAGNESIUM ION, NS3 PROTEASE, ... | | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Zhou, Y, Li, Q, Plattner, J.J, Baker, S.J, Zhang, S, Kazmierski, W.M, Wright, L.L, Smith, G.K, Grimes, R.M, Crosby, R.M, Creech, K.L, Carballo, L.H, Slater, M.J, Jarvest, R.L, Thommes, P, Hubbard, J.A, Convery, M.A, Nassau, P.M, McDowell, W, Skarzynski, T.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, Pennicott, L.E, Zou, W, Wright, J. | | Deposit date: | 2010-08-02 | | Release date: | 2011-08-17 | | Last modified: | 2012-09-26 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Bioorg.Med.Chem.Lett., 20, 2010
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2XQR
 | | Crystal structure of plant cell wall invertase in complex with a specific protein inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Hothorn, M, Van den Ende, W, Lammens, W, Rybin, V, Scheffzek, K. | | Deposit date: | 2010-09-07 | | Release date: | 2010-10-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural Insights Into the Ph-Controlled Targeting of Plant Cell-Wall Invertase by a Specific Inhibitor Protein.
Proc.Natl.Acad.Sci.USA, 107, 2010
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5BPI
 | | Structure of TrmBL2, an archaeal chromatin protein, shows a novel mode of DNA binding. | | Descriptor: | DNA (5'-D(P*TP*AP*TP*AP*TP*CP*AP*CP*TP*AP*TP*CP*GP*AP*TP*GP*AP*TP*AP*TP*A)-3'), DNA (5'-D(P*TP*AP*TP*AP*TP*CP*AP*TP*CP*GP*AP*TP*AP*GP*TP*GP*AP*TP*AP*TP*A)-3'), GLYCEROL, ... | | Authors: | Ahmad, M.U, Diederichs, K, Welte, W. | | Deposit date: | 2015-05-28 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.198 Å) | | Cite: | Structural Insights into Nonspecific Binding of DNA by TrmBL2, an Archaeal Chromatin Protein.
J.Mol.Biol., 427, 2015
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5BPD
 | | Structure of TrmBL2, an archaeal chromatin protein, shows a novel mode of DNA binding. | | Descriptor: | DNA (5'-D(P*TP*AP*TP*AP*TP*CP*AP*CP*TP*AP*TP*CP*GP*AP*TP*GP*AP*TP*AP*TP*A)-3'), DNA (5'-D(P*TP*AP*TP*AP*TP*CP*AP*TP*CP*GP*AP*TP*AP*GP*TP*GP*AP*TP*AP*TP*A)-3'), GLYCEROL, ... | | Authors: | Ahmad, M.U, Diederichs, K, Welte, W. | | Deposit date: | 2015-05-28 | | Release date: | 2015-09-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights into Nonspecific Binding of DNA by TrmBL2, an Archaeal Chromatin Protein.
J.Mol.Biol., 427, 2015
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6QCD
 | | Human Sirt6 in complex with ADP-ribose and the activator quercetin | | Descriptor: | 1,2-ETHANEDIOL, 3,5,7,3',4'-PENTAHYDROXYFLAVONE, NAD-dependent protein deacetylase sirtuin-6, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2018-12-27 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives.
Sci Rep, 9, 2019
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6QCN
 | | Human Sirt2 in complex with ADP-ribose and the inhibitor quercetin | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, NAD-dependent protein deacetylase sirtuin-2, ZINC ION, ... | | Authors: | Riemer, S, You, W, Steegborn, C. | | Deposit date: | 2018-12-29 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives.
Sci Rep, 9, 2019
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