5T2G
 
 | | mPI3Kd IN COMPLEX WITH 7i | | Descriptor: | 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | | Deposit date: | 2016-08-23 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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7KEH
 | | Crystal structure from SARS-CoV-2 NendoU NSP15 | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Nakamura, A.M, Pereira, H.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliveira, K.I.Z, Oliva, G. | | Deposit date: | 2020-10-10 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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5R8L
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7D78
 | | The structure of thioesterase DcsB | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DltD domain-containing protein, ... | | Authors: | Tang, Y, Zhou, J.H, Wang, G.Q. | | Deposit date: | 2020-10-03 | | Release date: | 2021-01-27 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.96543121 Å) | | Cite: | A Polyketide Cyclase That Forms Medium-Ring Lactones.
J.Am.Chem.Soc., 143, 2021
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7D7Q
 | | Crystal structure of the transmembrane domain and linker region of Salpingoeca rosetta rhodopsin phosphodiesterase | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Phosphodiesterase, RETINAL | | Authors: | Ikuta, T, Shihoya, W, Yamashita, K, Nureki, O. | | Deposit date: | 2020-10-05 | | Release date: | 2020-11-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural insights into the mechanism of rhodopsin phosphodiesterase.
Nat Commun, 11, 2020
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3BZI
 | | Molecular and structural basis of polo-like kinase 1 substrate recognition: Implications in centrosomal localization | | Descriptor: | 9 mer peptide from M-phase inducer phosphatase 3, FORMIC ACID, Serine/threonine-protein kinase PLK1 | | Authors: | Garcia-Alvarez, B, de Carcer, G, Ibanez, S, Bragado-Nilsson, E, Montoya, G. | | Deposit date: | 2008-01-18 | | Release date: | 2008-02-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular and structural basis of polo-like kinase 1 substrate recognition: Implications in centrosomal localization.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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7DFM
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3C0A
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | Deposit date: | 2008-01-19 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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6K7P
 | | Crystal structure of human AFF4-THD domain | | Descriptor: | AF4/FMR2 family member 4 | | Authors: | Tang, D, Xue, Y, Li, S, Cheng, W, Duan, J, Wang, J, Qi, S. | | Deposit date: | 2019-06-08 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and functional insight into the effect of AFF4 dimerization on activation of HIV-1 proviral transcription.
Cell Discov, 6, 2020
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4ARB
 | | Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ACETYLCHOLINESTERASE, ... | | Authors: | Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-04-23 | | Release date: | 2012-11-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
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3ML2
 | | Human carbonic anhydsase II in complex with an aryl sulfonamide inhibitor | | Descriptor: | 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Coumarinyl-substituted sulfonamides strongly inhibit several human carbonic anhydrase isoforms: solution and crystallographic investigations.
Bioorg.Med.Chem., 18, 2010
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4DI9
 | | CRYSTAL STRUCTURE OF THE D248A mutant of 2-PYRONE-4,6-DICARBOXYLIC ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS complexed with substrate at pH 6.5 | | Descriptor: | (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid, 2-pyrone-4,6-dicarbaxylate hydrolase, ACETATE ION | | Authors: | Malashkevich, V.N, Toro, R, Hobbs, M.E, Raushel, F.M, Almo, S.C. | | Deposit date: | 2012-01-11 | | Release date: | 2012-10-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure and Catalytic Mechanism of LigI: Insight into the Amidohydrolase Enzymes of cog3618 and Lignin Degradation.
Biochemistry, 51, 2012
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5GM4
 | | Crystal structure of FI-CMCase from Aspergillus aculeatus F-50 in complex with cellotetrose | | Descriptor: | Endoglucanase-1, SULFATE ION, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Huang, J.W, Liu, W.D, Zheng, Y.Y, Chen, C.C, Guo, R.T. | | Deposit date: | 2016-07-12 | | Release date: | 2017-05-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure and genetic modifications of FI-CMCase from Aspergillus aculeatus F-50
Biochem. Biophys. Res. Commun., 478, 2016
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1PI6
 | | YEAST ACTIN INTERACTING PROTEIN 1 (Aip1), ORTHORHOMBIC CRYSTAL FORM | | Descriptor: | Actin interacting protein 1, ZINC ION | | Authors: | Voegtli, W.C, Madrona, A.Y, Wilson, D.K. | | Deposit date: | 2003-05-29 | | Release date: | 2003-07-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structure of Aip1p, a WD repeat protein that regulates Cofilin-mediated actin depolymerization.
J.Biol.Chem., 278, 2003
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6KEL
 | | Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in apo-form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glutathione S-transferase E14 | | Authors: | Koiwai, K, Inaba, K, Morohashi, K, Yumoto, F, Senda, T, Niwa, R. | | Deposit date: | 2019-07-04 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo.
J.Biol.Chem., 295, 2020
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1NU9
 | | Staphylocoagulase-Prethrombin-2 complex | | Descriptor: | IMIDAZOLE, MERCURY (II) ION, N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | | Authors: | Friedrich, R, Bode, W, Fuentes-Prior, P, Panizzi, P, Bock, P.E. | | Deposit date: | 2003-01-31 | | Release date: | 2003-10-07 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Staphylocoagulase is a prototype for the mechanism of cofactor-induced zymogen activation
NATURE, 425, 2003
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4DN4
 | | Crystal structure of the complex between cnto888 fab and mcp-1 mutant p8a | | Descriptor: | ACETATE ION, C-C motif chemokine 2, CNTO888 HEAVY CHAIN, ... | | Authors: | Obmolova, G, Teplyakov, A, Malia, T, Grygiel, T, Sweet, R, Snyder, L, Gilliland, G. | | Deposit date: | 2012-02-08 | | Release date: | 2012-10-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for high selectivity of anti-CCL2 neutralizing antibody CNTO 888.
Mol.Immunol., 51, 2012
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4A23
 | | Mus musculus Acetylcholinesterase in complex with racemic C5685 | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ... | | Authors: | Berg, L, Andersson, C.D, Artrursson, E, Hornberg, A, Tunemalm, A.K, Linusson, A, Ekstrom, F. | | Deposit date: | 2011-09-22 | | Release date: | 2011-12-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling.
Plos One, 6, 2011
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1NO7
 | | Structure of the Large Protease Resistant Upper Domain of VP5, the Major Capsid Protein of Herpes Simplex Virus-1 | | Descriptor: | Major capsid protein | | Authors: | Bowman, B.R, Baker, M.L, Rixon, F.J, Chiu, W, Quiocho, F.A. | | Deposit date: | 2003-01-15 | | Release date: | 2004-01-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the herpesvirus major capsid protein
Embo J., 22, 2003
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1K0R
 | | Crystal Structure of Mycobacterium tuberculosis NusA | | Descriptor: | NusA, SULFATE ION | | Authors: | Gopal, B, Haire, L.F, Gamblin, S.J, Dodson, E.J, Lane, A.N, Papavinasasundaram, K.G, Colston, M.J, Dodson, G, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2001-09-20 | | Release date: | 2001-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the transcription elongation/anti-termination factor NusA from Mycobacterium tuberculosis at 1.7 A resolution.
J.Mol.Biol., 314, 2001
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1ZLX
 | | The apo structure of human glycinamide ribonucleotide transformylase | | Descriptor: | GLYCEROL, Phosphoribosylglycinamide formyltransferase | | Authors: | Dahms, T.E, Sainz, G, Giroux, E.L, Caperelli, C.A, Smith, J.L. | | Deposit date: | 2005-05-09 | | Release date: | 2005-08-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The apo and ternary complex structures of a chemotherapeutic target: human glycinamide ribonucleotide transformylase.
Biochemistry, 44, 2005
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1JIE
 | | Crystal structure of bleomycin-binding protein from bleomycin-producing Streptomyces verticillus complexed with metal-free bleomycin | | Descriptor: | BLEOMYCIN A2, bleomycin-binding protein | | Authors: | Sugiyama, M, Kumagai, T, Hayashida, M, Maruyama, M, Matoba, Y. | | Deposit date: | 2001-07-02 | | Release date: | 2002-02-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The 1.6-A crystal structure of the copper(II)-bound bleomycin complexed with the bleomycin-binding protein from bleomycin-producing Streptomyces verticillus.
J.Biol.Chem., 277, 2002
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1ZMN
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenyl)guanidine | | Descriptor: | (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE, Coagulation factor XI, SULFATE ION | | Authors: | Lazarova, T.I, Jin, L, Rynkiewicz, M.J, Gorga, J.C, Bibbins, F, Meyers, H.V, Babine, R.E, Strickler, J.E. | | Deposit date: | 2005-05-10 | | Release date: | 2006-05-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 16, 2006
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1TP0
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4MBB
 | | Cubic crystal form of PIR1 dual specificity phosphatase core | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, RNA/RNP complex-1-interacting phosphatase | | Authors: | Sankhala, R.S, Lokareddy, R.K, Cingolani, G. | | Deposit date: | 2013-08-19 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.849 Å) | | Cite: | Structure of Human PIR1, an Atypical Dual-Specificity Phosphatase.
Biochemistry, 53, 2014
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