5W58
 
 | | Crystal Complex of Cyclooxygenase-2: (S)-ARN-2508 (a dual COX and FAAH inhibitor) | | Descriptor: | (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xu, S, Goodman, M.C, Banerjee, S, Piomelli, D, Marnett, L.J. | | Deposit date: | 2017-06-14 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.267 Å) | | Cite: | Dual cyclooxygenase-fatty acid amide hydrolase inhibitor exploits novel binding interactions in the cyclooxygenase active site.
J. Biol. Chem., 293, 2018
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5E7C
 | | Macromolecular diffractive imaging using imperfect crystals - Bragg data | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ayyer, K, Yefanov, O, Oberthuer, D, Roy-Chowdhury, S, Galli, L, Mariani, V, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Schaffner, A, Doerner, K, James, D, Kupitz, C, Metz, M, Nelson, G, Xavier, P.L, Beyerlein, K.R, Schmidt, M, Sarrou, I, Spence, J.C.H, Weierstall, U, White, T.A, Yang, J.-H, Zhao, Y, Liang, M, Aquila, A, Hunter, M.S, Robinson, J.S, Koglin, J.E, Boutet, S, Fromme, P, Barty, A, Chapman, H.N. | | Deposit date: | 2015-10-12 | | Release date: | 2016-02-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Macromolecular diffractive imaging using imperfect crystals.
Nature, 530, 2016
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5W5T
 | | Agrobacterium tumefaciens ADP-Glucose Pyrophosphorylase bound to activator ethyl pyruvate | | Descriptor: | GLYCEROL, Glucose-1-phosphate adenylyltransferase, SULFATE ION, ... | | Authors: | Mascarenhas, R.N, Hill, B.L, Ballicora, M.A, Liu, D. | | Deposit date: | 2017-06-15 | | Release date: | 2018-11-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural analysis reveals a pyruvate-binding activator site in theAgrobacterium tumefaciensADP-glucose pyrophosphorylase.
J. Biol. Chem., 294, 2019
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2VJU
 | | Crystal structure of the IS608 transposase in complex with the complete Right end 35-mer DNA and manganese | | Descriptor: | MANGANESE (II) ION, RIGHT END 35-MER, TRANSPOSASE ORFA | | Authors: | Barabas, O, Ronning, D.R, Guynet, C, Hickman, A.B, Ton-Hoang, B, Chandler, M, Dyda, F. | | Deposit date: | 2007-12-13 | | Release date: | 2008-02-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mechanism of is200/is605 Family DNA Transposases: Activation and Transposon-Directed Target Site Selection.
Cell(Cambridge,Mass.), 132, 2008
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5E79
 | | Macromolecular diffractive imaging using imperfect crystals | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Ayyer, K, Yefanov, O, Oberthur, D, Roy-Chowdhury, S, Galli, L, Mariani, V, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Schaffer, A, Dorner, K, James, D, Kupitz, C, Metz, M, Nelson, G, Xavier, P.L, Beyerlein, K.R, Schmidt, M, Sarrou, I, Spence, J.C.H, Weierstall, U, White, T.A, Yang, J.-H, Zhao, Y, Liang, M, Aquila, A, Hunter, M.S, Koglin, J.E, Boutet, S, Fromme, P, Barty, A, Chapman, H.N. | | Deposit date: | 2015-10-12 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Macromolecular diffractive imaging using imperfect crystals.
Nature, 530, 2016
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2XFF
 | | Crystal structure of Barley Beta-Amylase complexed with acarbose | | Descriptor: | 1,2-ETHANEDIOL, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, BETA-AMYLASE | | Authors: | Rejzek, M, Stevenson, C.E.M, Southard, A.M, Stanley, D, Denyer, K, Smith, A.M, Naldrett, M.J, Lawson, D.M, Field, R.A. | | Deposit date: | 2010-05-28 | | Release date: | 2010-12-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.309 Å) | | Cite: | Chemical Genetics and Cereal Starch Metabolism: Structural Basis of the Non-Covalent and Covalent Inhibition of Barley Beta-Amylase.
Mol.Biosyst., 7, 2011
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3KRK
 | | X-ray crystal structure of arachidonic acid bound in the cyclooxygenase channel of L531F murine COX-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACRYLIC ACID, ... | | Authors: | Vecchio, A.J, Simmons, D.M, Malkowski, M.G. | | Deposit date: | 2009-11-18 | | Release date: | 2010-05-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of fatty acid substrate binding to cyclooxygenase-2.
J.Biol.Chem., 285, 2010
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2XEI
 | | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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2XEJ
 | | Human glutamate carboxypeptidase II in complex with ARM-M4, urea- based 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, CALCIUM ION, ... | | Authors: | Zhang, A.X, Murelli, R, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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2XEG
 | | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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2XEF
 | | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P8 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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8JA2
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7LLY
 | | Oxyntomodulin-bound Glucagon-Like Peptide-1 (GLP-1) Receptor in complex with Gs protein | | Descriptor: | Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Wootten, D, Sexton, P.M, Belousoff, M.J, Danev, R, Zhang, X, Khoshouei, M, Venugopal, H. | | Deposit date: | 2021-02-04 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-26 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Dynamics of GLP-1R peptide agonist engagement are correlated with kinetics of G protein activation.
Nat Commun, 13, 2022
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4WX7
 | | Crystal structure of adenovirus 8 protease with a nitrile inhibitor | | Descriptor: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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6UVS
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4QDB
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5WVP
 | | Expression, characterization and crystal structure of a novel beta-glucosidase from Paenibacillus barengoltzii | | Descriptor: | Beta-glucosidase, beta-D-mannopyranose | | Authors: | Jiang, Z, Wu, S, Yang, D, Qin, Z, You, X, Huang, P. | | Deposit date: | 2016-12-28 | | Release date: | 2018-01-31 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.294 Å) | | Cite: | Expression, characterization and crystal structure of a novel beta-glucosidase from Paenibacillus barengoltzii
To Be Published
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8AIS
 | | Crystal structure of cutinase PsCut from Pseudomonas saudimassiliensis | | Descriptor: | ACETATE ION, Lipase 1 | | Authors: | Zahn, M, Allen, M.D, Pickford, A.R, McGeehan, J.E. | | Deposit date: | 2022-07-27 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Concentration-Dependent Inhibition of Mesophilic PETases on Poly(ethylene terephthalate) Can Be Eliminated by Enzyme Engineering.
ChemSusChem, 16, 2023
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6ISI
 | | Structure of 9N-I DNA polymerase incorporation with 3'-CL in the active site | | Descriptor: | 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid, CALCIUM ION, DNA (5'-D(P*AP*CP*GP*GP*GP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G)-3'), ... | | Authors: | Linwu, S.W, Maestre-Reyna, M, Tsai, M.D, Tu, Y.H, Chang, W.H. | | Deposit date: | 2018-11-16 | | Release date: | 2019-08-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Thermococcus sp. 9°N DNA polymerase exhibits 3'-esterase activity that can be harnessed for DNA sequencing.
Commun Biol, 2, 2019
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6DW5
 | | SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | | Deposit date: | 2018-06-26 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8AIR
 | | Crystal structure of cutinase RgCutII from Rhizobacter gummiphilus | | Descriptor: | ACETATE ION, RgCutII | | Authors: | Zahn, M, Allen, M.D, Pickford, A.R, McGeehan, J.E. | | Deposit date: | 2022-07-27 | | Release date: | 2023-03-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Concentration-Dependent Inhibition of Mesophilic PETases on Poly(ethylene terephthalate) Can Be Eliminated by Enzyme Engineering.
ChemSusChem, 16, 2023
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7A95
 | | SARS-CoV-2 Spike Glycoprotein with 1 ACE2 Bound and 1 RBD Erect in Clockwise Direction | | Descriptor: | Angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Benton, D.J, Wrobel, A.G, Rosenthal, P.B, Gamblin, S.J. | | Deposit date: | 2020-09-01 | | Release date: | 2020-09-16 | | Last modified: | 2020-12-16 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Receptor binding and priming of the spike protein of SARS-CoV-2 for membrane fusion.
Nature, 588, 2020
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5ETH
 | | RORy in complex with inverse agonist 3. | | Descriptor: | 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide, Nuclear receptor ROR-gamma | | Authors: | Marcotte, D.M. | | Deposit date: | 2015-11-17 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Discovery of biaryls as ROR gamma inverse agonists by using structure-based design.
Bioorg.Med.Chem.Lett., 26, 2016
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6DXM
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7LAF
 | | 15-lipoxygenase-2 loop mutant bound to imidazole-based inhibitor | | Descriptor: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole, MANGANESE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX15B | | Authors: | Newcomer, M.E, Gilbert, N.C, Neau, D.B. | | Deposit date: | 2021-01-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Kinetic and structural investigations of novel inhibitors of human epithelial 15-lipoxygenase-2.
Bioorg.Med.Chem., 46, 2021
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