4RBL
 
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives | | Descriptor: | 1,4,5,8-tetrahydroxyanthracene-9,10-dione, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Wan, X, Huang, N. | | Deposit date: | 2014-09-12 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
To be Published, 2014
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8CB0
 | | Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41 and NADP+ | | Descriptor: | 1,2-ETHANEDIOL, 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Reis, J, Mattevi, A. | | Deposit date: | 2023-01-24 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Targeting ROS production through inhibition of NADPH oxidases.
Nat.Chem.Biol., 19, 2023
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8CAK
 | | Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41 | | Descriptor: | 1,2-ETHANEDIOL, 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one, DIMETHYL SULFOXIDE, ... | | Authors: | Reis, J, Mattevi, A. | | Deposit date: | 2023-01-24 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Targeting ROS production through inhibition of NADPH oxidases.
Nat.Chem.Biol., 19, 2023
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6MVN
 | | LasR LBD L130F:3OC10HSL complex | | Descriptor: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide, Transcriptional regulator LasR | | Authors: | Bassler, B.L, Paczkowski, J.E. | | Deposit date: | 2018-10-26 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural determinants driving homoserine lactone ligand selection in thePseudomonas aeruginosaLasR quorum-sensing receptor.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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3ZWP
 | | Crystal structure of ADP ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.1 angstrom | | Descriptor: | ADP-RIBOSYL CYCLASE, GLYCEROL, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | | Deposit date: | 2011-08-02 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase.
J.Mol.Biol., 415, 2012
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5LSH
 | | human lysozyme in complex with a tetrasaccharide fragment of the O-chain of LPS from Klebsiella pneumoniae | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | | Authors: | Zhang, R, Nifantiev, N.E, Krylov, V, Luetteke, T, Scheidig, A.J, Siebert, H.-C. | | Deposit date: | 2016-08-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.061 Å) | | Cite: | Lysozyme's lectin-like characteristics facilitates its immune defense function.
Q. Rev. Biophys., 50, 2017
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8IT1
 | | Cryo-EM structure of Crt-SPARTA-gRNA-tDNA tetramer (NADase active form) | | Descriptor: | DNA (45-mer), Piwi domain-containing protein, RNA (5'-R(P*UP*GP*AP*GP*GP*UP*AP*GP*UP*AP*GP*GP*UP*UP*GP*UP*AP*UP*AP*GP*U)-3'), ... | | Authors: | Gao, X, Shang, K, Zhu, K, Wang, L, Mu, Z, Fu, X, Yu, X, Qin, B, Zhu, H, Ding, W, Cui, S. | | Deposit date: | 2023-03-21 | | Release date: | 2023-11-08 | | Last modified: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Nucleic-acid-triggered NADase activation of a short prokaryotic Argonaute.
Nature, 625, 2024
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5MTT
 | | Maltodextrin binding protein MalE1 from L. casei BL23 bound to maltotetraose | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MalE1, ... | | Authors: | Homburg, C, Bommer, M, Wuttge, S, Hobe, C, Beck, S, Dobbek, H, Deutscher, J, Licht, A, Schneider, E. | | Deposit date: | 2017-01-10 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Inducer exclusion in Firmicutes: insights into the regulation of a carbohydrate ATP binding cassette transporter from Lactobacillus casei BL23 by the signal transducing protein P-Ser46-HPr.
Mol. Microbiol., 105, 2017
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4Y28
 | | The structure of plant photosystem I super-complex at 2.8 angstrom resolution. | | Descriptor: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Mazor, Y, Brovikov, A, Nelson, N. | | Deposit date: | 2015-02-09 | | Release date: | 2015-08-19 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The structure of plant photosystem I super-complex at 2.8 angstrom resolution.
Elife, 4, 2015
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7QGP
 | | STK10 (LOK) bound to Macrocycle CKJB51 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | STK10 bound to CKJB51
To Be Published
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7QUE
 | | The STK17A (DRAK1) Kinase Domain Bound to CKJB68 | | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
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5JDX
 | | PigG holo | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Putative peptidyl carrier protein | | Authors: | Jaremko, M.J, Lee, D.J, Burkart, M.D. | | Deposit date: | 2016-04-17 | | Release date: | 2017-08-23 | | Last modified: | 2019-12-04 | | Method: | SOLUTION NMR | | Cite: | PigG holo
To Be Published
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4DX5
 | | Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop | | Descriptor: | (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, Acriflavine resistance protein B, DARPIN, ... | | Authors: | Eicher, T, Cha, H, Seeger, M.A, Brandstaetter, L, El-Delik, J, Bohnert, J.A, Kern, W.V, Verrey, F, Gruetter, M.G, Diederichs, K, Pos, K.M. | | Deposit date: | 2012-02-27 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop.
Proc.Natl.Acad.Sci.USA, 109, 2012
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7QUF
 | | The STK17A (DRAK1) Kinase Domain Bound to CK156 | | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
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5AG7
 | | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINE LIGAND | | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | | Authors: | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | | Deposit date: | 2015-01-29 | | Release date: | 2015-10-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
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4LJ3
 | | Crystal structure of the EAL domain of c-di-GMP specific phosphodiesterase YahA in complex with substrate c-di-GMP and Ca++ | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, Cyclic di-GMP phosphodiesterase YahA, ... | | Authors: | Sundriyal, A, Schirmer, T. | | Deposit date: | 2013-07-04 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inherent Regulation of EAL Domain-catalyzed Hydrolysis of Second Messenger Cyclic di-GMP.
J.Biol.Chem., 289, 2014
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4L5Z
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4Y17
 | | SdiA in complex with 3-oxo-C8-homoserine lactone | | Descriptor: | 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE, Transcriptional regulator of ftsQAZ gene cluster | | Authors: | Nguyen, N.X, Nguyen, Y, Sperandio, V, Jiang, Y. | | Deposit date: | 2015-02-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Structural and Mechanistic Roles of Novel Chemical Ligands on the SdiA Quorum-Sensing Transcription Regulator.
Mbio, 6, 2015
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4Y5E
 | | Endothiapepsin in complex with fragment 268 | | Descriptor: | (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Wang, X, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.116 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
to be published
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8GHV
 | | Cannabinoid Receptor 1-G Protein Complex | | Descriptor: | (5Z,8Z,11Z,13S,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-13-methylicosa-5,8,11,14-tetraenamide, Cannabinoid receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Krishna Kumar, K, Robertson, M.J, Skiniotis, G, Kobilka, B.K. | | Deposit date: | 2023-03-12 | | Release date: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis for activation of CB1 by an endocannabinoid analog.
Nat Commun, 14, 2023
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8GOT
 | | Crystal structure of wild-type protease 3C from Seneca Valley Virus | | Descriptor: | GLYCEROL, Peptidase C3, [(2~{S})-2-hexadecanoyloxy-3-[[(2~{R})-3-[[(2~{S})-3-[(5~{E},8~{E},11~{Z},14~{E})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9~{E},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propyl] icosanoate | | Authors: | Zhao, H.F, Zhang, H. | | Deposit date: | 2022-08-25 | | Release date: | 2023-05-24 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | Allosteric regulation of Senecavirus A 3Cpro proteolytic activity by an endogenous phospholipid.
Plos Pathog., 19, 2023
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3ZWW
 | | Crystal structure of ADP-ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.3 angstrom | | Descriptor: | ADP-RIBOSYL CYCLASE, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | | Deposit date: | 2011-08-03 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase.
J.Mol.Biol., 415, 2012
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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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3ZWV
 | | Crystal structure of ADP-ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.3 angstrom | | Descriptor: | ADP-RIBOSYL CYCLASE, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | | Deposit date: | 2011-08-03 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural studies of intermediates along the cyclization pathway of Aplysia ADP-ribosyl cyclase.
J. Mol. Biol., 415, 2012
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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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