8E6B
 
 | | Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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6G3K
 | | MHC A02 Allele presenting MTSAIGILPV | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-2 alpha chain, ... | | Authors: | Rizkallah, P.J, Sewell, A.K. | | Deposit date: | 2018-03-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Peptide Super-Agonist Enhances T-Cell Responses to Melanoma.
Front Immunol, 10, 2019
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4K1T
 | | Gly-Ser-SplB protease from Staphylococcus aureus at 1.60 A resolution | | Descriptor: | CHLORIDE ION, SULFATE ION, Serine protease SplB, ... | | Authors: | Zdzalik, M, Pustelny, K, Stec-Niemczyk, J, Cichon, P, Czarna, A, Popowicz, G, Drag, M, Wladyka, B, Potempa, J, Dubin, A, Dubin, G. | | Deposit date: | 2013-04-05 | | Release date: | 2014-04-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Staphylococcal SplB Serine Protease Utilizes a Novel Molecular Mechanism of Activation.
J.Biol.Chem., 289, 2014
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3MKB
 | | Crystal structure determination of Shortfin Mako (Isurus oxyrinchus) hemoglobin at 1.9 Angstrom resolution | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Ramesh, P, Sundaresan, S.S, Sathya Moorthy, P, Balasubramanian, M, Ponnuswamy, M.N. | | Deposit date: | 2010-04-14 | | Release date: | 2011-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural studies of haemoglobin from pisces species shortfin mako shark (Isurus oxyrinchus) at 1.9 angstrom resolution
J.SYNCHROTRON RADIAT., 20, 2013
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6W5J
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d | | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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2XNZ
 | | xpt-pbuX C74U Riboswitch from B. subtilis bound to acetoguanamine identified by virtual screening | | Descriptor: | 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE, ACETATE ION, COBALT HEXAMMINE(III), ... | | Authors: | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Batey, R.T, Brenk, R. | | Deposit date: | 2010-08-06 | | Release date: | 2011-04-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Novel ligands for a purine riboswitch discovered by RNA-ligand docking.
Chem. Biol., 18, 2011
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8T4Y
 | | Human HCN1 F186C S264C C309A bound to cAMP, reconstituted in LMNG + SPL | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 | | Authors: | Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B. | | Deposit date: | 2023-06-12 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Structural basis for hyperpolarization-dependent opening of human HCN1 channel.
Nat Commun, 15, 2024
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6NEY
 | | Crystal structure of TcBDF5, a bromodomain containing protein from Trypanosoma cruzi | | Descriptor: | Uncharacterized protein | | Authors: | Loppnau, P, Dong, A, Tempel, W, Lin, Y.H, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Vedadi, M, Harding, R.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-18 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystal structure of TcBDF5, a bromodomain containing protein from Trypanosoma cruzi
To Be Published
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6FWE
 | | Phosphotriesterase PTE_C23_6 | | Descriptor: | 1-[methoxy(methyl)phosphoryl]oxyethane, 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, ... | | Authors: | Dym, O, Aggarwal, N, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Leader, H, Ashani, Y, Goldsmith, M, Greisen, P, Tawfik, D, Sussman, L.J. | | Deposit date: | 2018-03-06 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | Phosphotriesterase
PTE_C23_6
To Be Published
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3MLW
 | | Crystal structure of anti-HIV-1 V3 Fab 1006-15D in complex with an MN V3 peptide | | Descriptor: | HIV-1 gp120 third variable region (V3) crown, Human monoclonal anti-HIV-1 gp120 V3 antibody 1006-15D Fab heavy chain, Human monoclonal anti-HIV-1 gp120 V3 antibody 1006-15D Fab light chain, ... | | Authors: | Kong, X.-P. | | Deposit date: | 2010-04-18 | | Release date: | 2010-07-14 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Conserved structural elements in the V3 crown of HIV-1 gp120.
Nat.Struct.Mol.Biol., 17, 2010
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3MCF
 | | Crystal structure of human diphosphoinositol polyphosphate phosphohydrolase 3-alpha | | Descriptor: | CITRATE ANION, Diphosphoinositol polyphosphate phosphohydrolase 3-alpha, GLYCEROL | | Authors: | Tresaugues, L, Welin, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kol, S, Kotenyova, T, Moche, M, Nyman, T, Persson, C, Schuler, H, Schutz, P, Siponen, M.I, Thorsell, A.G, van der Berg, S, Wahlberg, E, Weigelt, J, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-03-29 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of human diphosphoinositol polyphosphate phosphohydrolase 3-alpha
To be Published
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4RA9
 | | Crystal Structure of Conjoint Pyrococcus Furiosus L-asparaginase with Citrate | | Descriptor: | CITRATE ANION, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Sharma, P, Tomar, R, Singh, S, Yadav, S.P.S, Ashish, Kundu, B. | | Deposit date: | 2014-09-09 | | Release date: | 2014-12-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | Structural and functional insights into an archaeal L-asparaginase obtained through the linker-less assembly of constituent domains.
Acta Crystallogr.,Sect.D, 70, 2014
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4IBB
 | | Ebola virus VP35 bound to small molecule | | Descriptor: | Polymerase cofactor VP35, {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid | | Authors: | Brown, C.S, Leung, D.W, Xu, W, Borek, D.M, Otwinowski, Z, Ramanan, P, Stubbs, A.J, Peterson, D.S, Binning, J.M, Amarasinghe, G.K, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-12-08 | | Release date: | 2014-02-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity.
J.Mol.Biol., 426, 2014
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2XZF
 | | CRYSTAL STRUCTURE OF A COMPLEX BETWEEN THE WILD-TYPE LACTOCOCCUS LACTIS FPG (MUTM) AND AN OXIDIZED PYRIMIDINE CONTAINING DNA AT 293K | | Descriptor: | 5'-D(*CP*TP*CP*TP*TP*TP*VETP*TP*TP*TP*CP*TP*CP*GP)-3', 5'-D(*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*AP*GP*CP)-3', FORMAMIDOPYRIMIDINE-DNA GLYCOSYLASE, ... | | Authors: | LeBihan, Y.V, Izquierdo, M.A, Coste, F, Culard, F, Gehrke, T.H, Essalhi, K, Aller, P, Carrel, T, Castaing, B. | | Deposit date: | 2010-11-25 | | Release date: | 2011-10-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | 5-Hydroxy-5-Methylhydantoin DNA Lesion, a Molecular Trap for DNA Glycosylases
Nucleic Acids Res., 39, 2011
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8T50
 | | Open human HCN1 F186C S264C bound to cAMP, reconstituted in LMNG + SPL | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 | | Authors: | Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B. | | Deposit date: | 2023-06-12 | | Release date: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis for hyperpolarization-dependent opening of human HCN1 channel.
Nat Commun, 15, 2024
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8CQX
 | | Ribokinase from T.sp mutant A92G | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ribokinase | | Authors: | Timofeev, V.I, Shevtsov, M.B, Abramchik, Y.A, Kostromina, M.A, Zayats, E.A, Kuranova, I.P, Esipov, R.S. | | Deposit date: | 2023-03-07 | | Release date: | 2023-04-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Ribokinase from T.sp mutant A92G
To Be Published
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4QUH
 | | Caspase-3 T140G | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, ... | | Authors: | Cade, C, Swartz, P.D, MacKenzie, S.H, Clark, A.C. | | Deposit date: | 2014-07-10 | | Release date: | 2014-11-05 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Modifying caspase-3 activity by altering allosteric networks.
Biochemistry, 53, 2014
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8T4M
 | | Closed human HCN1 F186C S264C bound to cAMP, reconstituted in LMNG + SPL | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 | | Authors: | Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B. | | Deposit date: | 2023-06-09 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Structural basis for hyperpolarization-dependent opening of human HCN1 channel.
Nat Commun, 15, 2024
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6HGR
 | | Crystal Structure of Human APRT wild type in complex with IMP | | Descriptor: | Adenine phosphoribosyltransferase, INOSINIC ACID | | Authors: | Nioche, P, Huyet, J, Ozeir, M. | | Deposit date: | 2018-08-23 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structural basis for substrate selectivity and nucleophilic substitution mechanisms in human adenine phosphoribosyltransferase catalyzed reaction.
J.Biol.Chem., 294, 2019
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2JYT
 | | Human Granulin C, isomer 1 | | Descriptor: | Granulin-5 | | Authors: | Tolkatchev, D, Wang, P, Chen, Z, Xu, P, Ni, F. | | Deposit date: | 2007-12-19 | | Release date: | 2008-04-22 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | Structure dissection of human progranulin identifies well-folded granulin/epithelin modules with unique functional activities.
Protein Sci., 17, 2008
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4QWW
 | | Crystal structure of the Fab410-BfAChE complex | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Renault, L, Marchot, P. | | Deposit date: | 2014-07-17 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Snake Venom Acetylcholinesterase in Complex with Inhibitory Antibody Fragment Fab410 Bound at the Peripheral Site: EVIDENCE FOR OPEN AND CLOSED STATES OF A BACK DOOR CHANNEL.
J.Biol.Chem., 290, 2015
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6W5K
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5g | | Descriptor: | 3C-LIKE PROTEASE, N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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3JCZ
 | | Structure of bovine glutamate dehydrogenase in the unliganded state | | Descriptor: | Glutamate dehydrogenase 1, mitochondrial | | Authors: | Borgnia, M.J, Banerjee, S, Merk, A, Matthies, D, Bartesaghi, A, Rao, P, Pierson, J, Earl, L.A, Falconieri, V, Subramaniam, S, Milne, J.L.S. | | Deposit date: | 2016-03-27 | | Release date: | 2016-04-27 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Using Cryo-EM to Map Small Ligands on Dynamic Metabolic Enzymes: Studies with Glutamate Dehydrogenase.
Mol.Pharmacol., 89, 2016
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4II8
 | | Lysozyme with Benzyl alcohol | | Descriptor: | CHLORIDE ION, GLYCEROL, Lysozyme C, ... | | Authors: | Sharma, P, Ashish | | Deposit date: | 2012-12-20 | | Release date: | 2013-12-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Characterization of heat induced spherulites of lysozyme reveals new insight on amyloid initiation
Sci Rep, 6, 2016
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2XHB
 | | Crystal structure of DNA polymerase from Thermococcus gorgonarius in complex with hypoxanthine-containing DNA | | Descriptor: | 5'-D(*AP*AP*AP*AP*AP*AP*AP*AP*A)-3', DNA POLYMERASE, HYPOXANTHINE-CONTAINING DNA, ... | | Authors: | Killelea, T, Ghosh, S, Tan, S.S, Heslop, P, Firbank, S.J, Kool, E.T, Connolly, B.A. | | Deposit date: | 2010-06-14 | | Release date: | 2010-07-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Probing the Interaction of Archaeal DNA Polymerases with Deaminated Bases Using X-Ray Crystallography and Non-Hydrogen Bonding Isosteric Base Analogues.
Biochemistry, 49, 2010
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