6IH1
 
 | | Crystal structure of a standalone versatile EAL protein from Vibrio cholerae O395 - c-di-GMP bound form | | 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 nucleotide phoshodiesterase | | Authors: | Yadav, M, Pal, K, Sen, U. | | Deposit date: | 2018-09-28 | | Release date: | 2019-10-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of c-di-GMP/cGAMP degrading phosphodiesterase VcEAL: identification of a novel conformational switch and its implication.
Biochem.J., 476, 2019
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4JN8
 | | Crystal structure of an enolase (putative galactarate dehydratase, target efi-500740) from agrobacterium radiobacter, bound sulfate, no metal ion, ordered active site | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, ENOLASE, ... | | Authors: | Vetting, M.W, Groninger-Poe, F, Bouvier, J.T, Wichelecki, D, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-03-14 | | Release date: | 2013-04-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of an enolase (putative galactarate dehydratase, target efi-500740) from agrobacterium radiobacter, bound sulfate, no metal ion, ordered active site
To be Published
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5PV9
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 223) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PVK
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 235) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PW1
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 252) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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4M51
 | | Crystal structure of amidohydrolase nis_0429 (ser145ala mutant) from nitratiruptor sp. sb155-2 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Amidohydrolase family protein, BENZOIC ACID, ... | | Authors: | Patskovsky, Y, Toro, R, Gobble, A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-08-07 | | Release date: | 2013-09-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Deamination of 6-aminodeoxyfutalosine in menaquinone biosynthesis by distantly related enzymes.
Biochemistry, 52, 2013
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3HV5
 | | Human p38 MAP Kinase in Complex with RL24 | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2009-06-15 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
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5L59
 | | Plexin A1 full extracellular region, domains 1 to 10, to 6 angstrom, spacegroup P2(1) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Plexin-A1, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Janssen, B.J.C, Kong, Y, Malinauskas, T, Vangoor, V.R, Coles, C.H, Kaufmann, R, Ni, T, Gilbert, R.J.C, Padilla-Parra, S, Pasterkamp, R.J, Jones, E.Y. | | Deposit date: | 2016-05-28 | | Release date: | 2016-07-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structural Basis for Plexin Activation and Regulation.
Neuron, 91, 2016
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1WUW
 | | Crystal Structure of beta hordothionin | | Descriptor: | Beta-hordothionin, PARA-TOLUENE SULFONATE, SERINE | | Authors: | Johnson, K.A, Kim, E, Teeter, M.M, Suh, S.W, Stec, B. | | Deposit date: | 2004-12-09 | | Release date: | 2005-01-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of alpha-hordothionin at 1.9 Angstrom resolution.
Febs Lett., 579, 2005
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7XVW
 | | Structure of neuraminidase from influenza B-like viruses derived from spiny eel | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID, CALCIUM ION, ... | | Authors: | Chai, Y, Gao, F. | | Deposit date: | 2022-05-25 | | Release date: | 2023-05-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural and inhibitor sensitivity analysis of influenza B-like viral neuraminidases derived from Asiatic toad and spiny eel.
Proc.Natl.Acad.Sci.USA, 119, 2022
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1Q4O
 | | The structure of the polo box domain of human Plk1 | | Descriptor: | Serine/threonine-protein kinase PLK | | Authors: | Cheng, K.Y, Lowe, E.D, Sinclair, J, Nigg, E.A, Johnson, L.N. | | Deposit date: | 2003-08-04 | | Release date: | 2003-11-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structure of the human polo-like kinase-1 polo box domain and its phospho-peptide complex.
Embo J., 22, 2003
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1JPS
 | | Crystal structure of tissue factor in complex with humanized Fab D3h44 | | Descriptor: | immunoglobulin Fab D3H44, heavy chain, light chain, ... | | Authors: | Faelber, K, Kirchhofer, D, Presta, L, Kelley, R.F, Muller, Y.A. | | Deposit date: | 2001-08-03 | | Release date: | 2002-02-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The 1.85 A resolution crystal structures of tissue factor in complex with humanized Fab D3h44 and of free humanized Fab D3h44: revisiting the solvation of antigen combining sites.
J.Mol.Biol., 313, 2001
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5DKQ
 | | Crystal Structure of Calcium-loaded S100B bound to SBi4214 | | Descriptor: | 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | | Deposit date: | 2015-09-03 | | Release date: | 2016-01-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.591 Å) | | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
J.Med.Chem., 59, 2016
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8DVL
 | | Crystal structure of LRP6 E3E4 in complex with disulfide constrained peptide E3.18 | | Descriptor: | 1,2-ETHANEDIOL, 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: | Thakur, A.K, Liau, N.P.D, Sudhamsu, J, Hannoush, R.N. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Synthetic Multivalent Disulfide-Constrained Peptide Agonists Potentiate Wnt1/ beta-Catenin Signaling via LRP6 Coreceptor Clustering.
Acs Chem.Biol., 18, 2023
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8DVM
 | | Crystal structure of LRP6 E3E4 in complex with disulfide constrained peptide E3.6 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Thakur, A.K, Liau, N.P.D, Sudhamsu, J, Hannoush, R.N. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthetic Multivalent Disulfide-Constrained Peptide Agonists Potentiate Wnt1/ beta-Catenin Signaling via LRP6 Coreceptor Clustering.
Acs Chem.Biol., 18, 2023
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4BFT
 | | Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1b) and phosphate | | Descriptor: | 2-chloro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide, PANTOTHENATE KINASE, PHOSPHATE ION | | Authors: | Bjorkelid, C, Bergfors, T, Jones, T.A. | | Deposit date: | 2013-03-22 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank
J.Biol.Chem., 288, 2013
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4BHW
 | | Structural basis for autoinhibition of the acetyltransferase activity of p300 | | Descriptor: | HISTONE ACETYLTRANSFERASE P300, ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate | | Authors: | Delvecchio, M, Gaucher, J, Aguilar-Gurrieri, C, Ortega, E, Panne, D. | | Deposit date: | 2013-04-08 | | Release date: | 2013-08-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Structure of the P300 Catalytic Core and Implications for Chromatin Targeting and Hat Regulation
Nat.Struct.Mol.Biol., 20, 2013
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4JH2
 | | Crystal Structure of FosB from Bacillus cereus with Zinc and Sulfate at 1.27 A Resolution | | Descriptor: | FORMIC ACID, MAGNESIUM ION, Metallothiol transferase FosB, ... | | Authors: | Thompson, M.K, Harp, J, Keithly, M.E, Jagessar, K, Cook, P.D, Armstrong, R.N. | | Deposit date: | 2013-03-04 | | Release date: | 2013-10-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Structural and Chemical Aspects of Resistance to the Antibiotic Fosfomycin Conferred by FosB from Bacillus cereus.
Biochemistry, 52, 2013
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3N9J
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2NT8
 | | ATP bound at the active site of a PduO type ATP:co(I)rrinoid adenosyltransferase from Lactobacillus reuteri | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cobalamin adenosyltransferase, GLYCEROL, ... | | Authors: | St-Maurice, M, Mera, P.E, Taranto, M.P, Sesma, F, Escalante-Semerena, J.C, Rayment, I. | | Deposit date: | 2006-11-07 | | Release date: | 2006-11-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural characterization of the active site of the PduO-type ATP:Co(I)rrinoid adenosyltransferase from Lactobacillus reuteri.
J.Biol.Chem., 282, 2007
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7GNR
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e48723dc-2 (Mpro-P3038) | | Descriptor: | 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.819 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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3R23
 | | Crystal Structure of D-alanine--D-Alanine Ligase from Bacillus anthracis | | Descriptor: | 1,2-ETHANEDIOL, D-alanine--D-alanine ligase | | Authors: | Kim, Y, Mulligan, R, Hasseman, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-03-12 | | Release date: | 2011-03-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of D-alanine--D-Alanine Ligase from Bacillus anthracis
To be Published
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6IL9
 | | One Glycerol complexed Crystal structure of fructuronate-tagaturonate epimerase UxaE from Cohnella laeviribosi | | Descriptor: | Fructuronate-tagaturonate epimerase UxaE from Cohnella laeviribosi in complex with 1 glycerol, GLYCEROL, ZINC ION | | Authors: | Choi, M.Y, Kang, L.W, Ho, T.H, Nguyen, D.Q, Lee, I.H, Lee, J.H, Park, Y.S, Park, H.J. | | Deposit date: | 2018-10-17 | | Release date: | 2019-10-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.72005355 Å) | | Cite: | Crystal structure of fructuronate-tagaturonate epimerase UxaE from Cohnella laeviribosi
To Be Published
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2NTG
 | | Structure of Spin-labeled T4 Lysozyme Mutant T115R7 | | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Authors: | Guo, Z, Cascio, D, Hideg, K, Hubbell, W.L. | | Deposit date: | 2006-11-07 | | Release date: | 2007-06-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural determinants of nitroxide motion in spin-labeled proteins: Tertiary contact and solvent-inaccessible sites in helix G of T4 lysozyme.
Protein Sci., 16, 2007
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5OR2
 | | Crystal structures of PYR1/HAB1 in complex with synthetic analogues of Abscisic Acid | | Descriptor: | (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid, Abscisic acid receptor PYR1, MANGANESE (II) ION, ... | | Authors: | Freigang, J. | | Deposit date: | 2017-08-15 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insights into the in Vitro and in Vivo SAR of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain via Cross-Coupling-Mediated Syntheses
Eur.J.Org.Chem., 2018
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