5JQ1
 
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5JXF
 | | Crystal structure of Flavobacterium psychrophilum DPP11 in complex with dipeptide Arg-Asp | | Descriptor: | ARGININE, ASPARTIC ACID, Asp/Glu-specific dipeptidyl-peptidase, ... | | Authors: | Bezerra, G.A, Fedosyuk, S, Ohara-Nemoto, Y, Nemoto, T.K, Djinovic-Carugo, K. | | Deposit date: | 2016-05-13 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Bacterial protease uses distinct thermodynamic signatures for substrate recognition.
Sci Rep, 7, 2017
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5JSS
 | | Thermolysin in complex with JC149. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-09 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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5JT6
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5JZ8
 | | Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, N-oxalylglycine, and factor X substrate peptide fragment (39mer) | | Descriptor: | ACETATE ION, Aspartyl/asparaginyl beta-hydroxylase, Coagulation factor X, ... | | Authors: | McDonough, M.A, Pfeffer, I. | | Deposit date: | 2016-05-16 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.095 Å) | | Cite: | Aspartate/asparagine-beta-hydroxylase crystal structures reveal an unexpected epidermal growth factor-like domain substrate disulfide pattern.
Nat Commun, 10, 2019
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5K1V
 | | Crystal structure of Endoplasmic Reticulum aminopeptidase 2 (ERAP2) in complex with a diaminobenzoic acid derivative ligand. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Endoplasmic reticulum aminopeptidase 2, ... | | Authors: | Saridakis, E, Papakyriakou, A, Giastas, P, Mpakali, A, Mavridis, I.M, Stratikos, E. | | Deposit date: | 2016-05-18 | | Release date: | 2017-03-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.897 Å) | | Cite: | Crystal Structures of ERAP2 Complexed with Inhibitors Reveal Pharmacophore Requirements for Optimizing Inhibitor Potency.
ACS Med Chem Lett, 8, 2017
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5K2M
 | | Bifunctional LysX/ArgX from Thermococcus kodakarensis with LysW-gamma-AAA | | Descriptor: | 2-AMINOHEXANEDIOIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Yoshida, A, Tomita, T, Nishiyama, M. | | Deposit date: | 2016-05-19 | | Release date: | 2016-09-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Lysine Biosynthesis of Thermococcus kodakarensis with the Capacity to Function as an Ornithine Biosynthetic System.
J. Biol. Chem., 291, 2016
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5JT9
 | | Thermolysin in complex with JC106. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-09 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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5JVY
 | | Crystal structure of S121P murine COX-2 mutant | | 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: | Orlando, B.J, Malkowski, M.G, Dong, L. | | Deposit date: | 2016-05-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves a Tonic Inhibition of the Catalytic Subunit.
J.Biol.Chem., 291, 2016
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5JXN
 | | Thermolysin in complex with JC240. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-13 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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5K1A
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5K1N
 | | Human TTR altered by a rhenium tris-carbonyl Pyta-C12 derivative | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Stura, E.A, Ciccone, L, Shepard, W. | | Deposit date: | 2016-05-18 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Human TTR conformation altered by rhenium tris-carbonyl derivatives.
J.Struct.Biol., 195, 2016
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5K3I
 | | Crystal structure of Acyl-CoA oxidase-1 in Caenorhabditis elegans complexed with FAD and ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Acyl-coenzyme A oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Zhang, X, Li, K, Jones, R.A, Bruner, S.D, Butcher, R.A. | | Deposit date: | 2016-05-19 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.683 Å) | | Cite: | Structural characterization of acyl-CoA oxidases reveals a direct link between pheromone biosynthesis and metabolic state in Caenorhabditis elegans.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5K9W
 | | Protein Tyrosine Phosphatase 1B (1-301) in complex with TCS401, closed state | | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Choy, M.S, Peti, W, Page, R. | | Deposit date: | 2016-06-01 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
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5K56
 | | Human muscle fructose-1,6-bisphosphatase in active R-state in complex with fructose-1,6-bisphosphate | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase isozyme 2 | | Authors: | Barciszewski, J, Wisniewski, J, Kolodziejczyk, R, Dzugaj, A, Jaskolski, M, Rakus, D. | | Deposit date: | 2016-05-23 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Structural studies of human muscle FBPase
To Be Published
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5K7M
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5K8N
 | | 5NAA-bound 5-nitroanthranilate aminohydrolase | | Descriptor: | 5-nitroanthranilic acid, 5-nitroanthranilic acid aminohydrolase | | Authors: | Kalyoncu, S. | | Deposit date: | 2016-05-30 | | Release date: | 2016-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.225 Å) | | Cite: | Enzymatic hydrolysis by transition-metal-dependent nucleophilic aromatic substitution.
Nat.Chem.Biol., 12, 2016
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5KA0
 | | Protein Tyrosine Phosphatase 1B Delta helix 7, open state | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Choy, M.S, Peti, W, Page, R. | | Deposit date: | 2016-06-01 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
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5JSX
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+ and uridine-diphosphate-glucose (UDP-Glc) | | Descriptor: | GLYCEROL, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE-GLUCOSE, ... | | Authors: | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | | Deposit date: | 2016-05-09 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Structure, 25, 2017
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5JTC
 | | Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, 2,4-pyridine dicarboxylate and factor X substrate peptide fragment(39mer-4Ser) | | Descriptor: | Aspartyl/asparaginyl beta-hydroxylase, BROMIDE ION, Coagulation factor X, ... | | Authors: | McDonough, M.A, Pfeffer, I. | | Deposit date: | 2016-05-09 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Aspartate/asparagine-beta-hydroxylase: a high-throughput mass spectrometric assay for discovery of small molecule inhibitors.
Sci Rep, 10, 2020
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5JQB
 | | Crystal structure of Ebola glycoprotein in complex with ibuprofen | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein 1,Envelope glycoprotein 1,Envelope glycoprotein 1, Envelope glycoprotein 2, ... | | Authors: | Zhao, Y, Ren, J, Stuart, D.I. | | Deposit date: | 2016-05-04 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Toremifene interacts with and destabilizes the Ebola virus glycoprotein.
Nature, 535, 2016
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5JVZ
 | | Crystal structure of flurbiprofen bound to S121P murine COX-2 mutant | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Malkowski, M.G, Orlando, B.J. | | Deposit date: | 2016-05-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves a Tonic Inhibition of the Catalytic Subunit.
J.Biol.Chem., 291, 2016
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5JYG
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5JUD
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with uridine-diphosphate (UDP) - GpgS*UDP | | Descriptor: | Glucosyl-3-phosphoglycerate synthase, URIDINE-5'-DIPHOSPHATE | | Authors: | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | | Deposit date: | 2016-05-10 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Structure, 25, 2017
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5K4Z
 | | M. thermoresistible IMPDH in complex with IMP and Compound 6 | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide | | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | | Deposit date: | 2016-05-22 | | Release date: | 2016-10-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
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