3S79
 
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7ZPB
 | | Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2022-04-27 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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2VTA
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 1H-indazole, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-13 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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7TF4
 | | Cryo-EM structure of SARS-CoV-2 Kappa (B.1.617.1) spike protein (focused refinement of RBD) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Zhu, X, Saville, J.W, Mannar, D, Srivastava, S.S, Berezuk, A.M, Demers, J.P, Zhou, S, Tuttle, K.S, Subramaniam, S. | | Deposit date: | 2022-01-06 | | Release date: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.01 Å) | | Cite: | Structural and biochemical rationale for enhanced spike protein fitness in delta and kappa SARS-CoV-2 variants.
Nat Commun, 13, 2022
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3ATR
 | | Geranylgeranyl Reductase (GGR) from Sulfolobus acidocaldarius co-crystallized with its ligand | | Descriptor: | Conserved Archaeal protein, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, PYROPHOSPHATE, ... | | Authors: | Fujihashi, M, Sasaki, D, Iwata, Y, Yoshimura, T, Hemmi, H, Miki, K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-05-04 | | Last modified: | 2013-12-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and mutation analysis of archaeal geranylgeranyl reductase
J.Mol.Biol., 409, 2011
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3ZUF
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8UH5
 | | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2023-10-06 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
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2C58
 | | Torpedo californica acetylcholinesterase in complex with 20mM acetylthiocholine | | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M. | | Deposit date: | 2005-10-26 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
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2BHR
 | | Dengue virus RNA helicase | | Descriptor: | RNA HELICASE, SULFATE ION | | Authors: | Xu, T, Sampath, A, Chao, A, Wen, D, Nanao, M, Chene, P, Vasudevan, S.G, Lescar, J. | | Deposit date: | 2005-01-17 | | Release date: | 2005-08-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the Dengue Virus Helicase/Nucleoside Triphosphatase Catalytic Domain at a Resolution of 2.4 A.
J.Virol., 79, 2005
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7ZRB
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2C5O
 | | Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design | | Descriptor: | 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | | Authors: | Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. | | Deposit date: | 2005-10-30 | | Release date: | 2006-03-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
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7ZKB
 | | ABCB1 V978C mutant (mABCB1) in the inward facing state | | Descriptor: | (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ATP-dependent translocase ABCB1 | | Authors: | Parey, K, Januliene, D, Gewering, T, Moeller, A. | | Deposit date: | 2022-04-12 | | Release date: | 2023-04-26 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
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7ZK8
 | | ABCB1 L971C mutant (mABCB1) in the outward facing state bound to AAC | | Descriptor: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ... | | Authors: | Parey, K, Januliene, D, Gewering, T, Moeller, A. | | Deposit date: | 2022-04-12 | | Release date: | 2023-04-26 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
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8V7R
 | | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56772132 | | Descriptor: | (5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-12-04 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56772132
To Be Published
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3AQM
 | | Structure of bacterial protein (form II) | | Descriptor: | MAGNESIUM ION, Poly(A) polymerase | | Authors: | Toh, Y, Takeshita, D, Tomita , K. | | Deposit date: | 2010-11-09 | | Release date: | 2011-02-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Mechanism for the alteration of the substrate specificities of template-independent RNA polymerases
Structure, 19, 2011
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8UH9
 | | Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2023-10-07 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.067 Å) | | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
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3AQC
 | | M. luteus B-P 26 heterodimeric hexaprenyl diphosphate synthase in complex with magnesium and FPP analogue | | Descriptor: | (2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate, CHLORIDE ION, Component A of hexaprenyl diphosphate synthase, ... | | Authors: | Sasaki, D, Fujihashi, M, Okuyama, N, Kobayashi, Y, Noike, M, Koyama, T, Miki, K. | | Deposit date: | 2010-10-28 | | Release date: | 2010-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Crystal structure of heterodimeric hexaprenyl diphosphate synthase from Micrococcus luteus B-P 26 reveals that the small subunit is directly involved in the product chain length regulation.
J.Biol.Chem., 286, 2011
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3AQQ
 | | Crystal structure of human CRHSP-24 | | Descriptor: | Calcium-regulated heat stable protein 1 | | Authors: | Hou, H, Wang, F, Zhang, W, Wang, D, Li, X, Bartlam, M, Yao, X, Rao, Z. | | Deposit date: | 2010-11-17 | | Release date: | 2010-12-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.798 Å) | | Cite: | CRHSP-24 is a novel cargo adaptor trafficking between stress granules and processing bodies
To be Published
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8V7U
 | | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide, DIMETHYL SULFOXIDE, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-12-04 | | Release date: | 2023-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784
To Be Published
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3ZUJ
 | | Padron on (fluorescent) ABcis | | Descriptor: | FLUORESCENT PROTEIN DRONPA | | Authors: | REGIS Faro, A, Carpentier, P, Bourgeois, D. | | Deposit date: | 2011-07-19 | | Release date: | 2011-08-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.345 Å) | | Cite: | Low-Temperature Chromophore Isomerization Reveals the Photoswitching Mechanism of the Fluorescent Protein Padron.
J.Am.Chem.Soc., 133, 2011
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2C5H
 | | X-ray crystal structure of 5'-fluorodeoxyadenosine synthase from Streptomyces cattleya complexed with 2'deoxy-adenosine | | Descriptor: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, 5'-FLUORO-5'-DEOXYADENOSINE SYNTHASE, CHLORIDE ION, ... | | Authors: | McEwan, A.R, Deng, H, McGlinchey, R.P, Robinson, D.R, O'Hagan, D, Naismith, J.H, Spencer, J. | | Deposit date: | 2005-10-27 | | Release date: | 2006-10-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Substrates and Inhibitors of the Fluorinase from Streptomyces Cattleya
To be Published
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2BU4
 | | RIBONUCLEASE T1 COMPLEX WITH 2'GMP | | Descriptor: | CALCIUM ION, GUANOSINE-2'-MONOPHOSPHATE, PROTEIN (RIBONUCLEASE T1) | | Authors: | Loris, R, Devos, S, Langhorst, U, Decanniere, K, Bouckaert, J, Maes, D, Transue, T.R, Steyaert, J. | | Deposit date: | 1998-09-14 | | Release date: | 1998-09-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Conserved water molecules in a large family of microbial ribonucleases.
Proteins, 36, 1999
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3ZJK
 | | crystal structure of Ttb-gly F401S mutant | | Descriptor: | BETA GLYCOSIDASE, CHLORIDE ION, GLYCEROL | | Authors: | Teze, D, Tran, V, Tellier, C, Dion, M, Leroux, C, Roncza, J, Czjzek, M. | | Deposit date: | 2013-01-18 | | Release date: | 2013-02-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Semi-Rational Approach for Converting a Gh1 Beta-Glycosidase Into a Beta-Transglycosidase.
Protein Eng.Des.Sel., 27, 2014
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8UGC
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2BVS
 | | Human thrombin complexed with fragment-based small molecules occupying the S1 pocket | | Descriptor: | ALPHA THROMBIN, HIRUDIN VARIANT-2, N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE | | Authors: | Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G. | | Deposit date: | 2005-07-04 | | Release date: | 2006-10-25 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
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