6ODC
 
 | | Crystal structure of HDAC8 in complex with compound 30 | | Descriptor: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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1GMO
 | | CRYSTAL STRUCTURES OF NK1-HEPARIN COMPLEXES REVEAL THE BASIS FOR NK1 ACTIVITY AND ENABLE ENGINEERING OF POTENT AGONISTS OF THE MET RECEPTOR | | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, ... | | Authors: | Lietha, D, Chirgadze, D.Y, Mulloy, B, Blundell, T.L, Gherardi, E. | | Deposit date: | 2001-09-20 | | Release date: | 2001-10-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structures of Nk1-Heparin Complexes Reveal the Basis for Nk1 Activity and Enable Engineering of Potent Agonists of the met Receptor
Embo J., 20, 2001
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1GMX
 | | Escherichia coli GlpE sulfurtransferase | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, THIOSULFATE SULFURTRANSFERASE GLPE | | Authors: | Spallarossa, A, Donahue, J.T, Larson, T.J, Bolognesi, M, Bordo, D. | | Deposit date: | 2001-09-25 | | Release date: | 2001-11-28 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Escherichia Coli Glpe is a Prototype Sulfurtransferase for the Single-Domain Rhodanese Homology Superfamily
Structure, 9, 2001
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1SBE
 | | SOYBEAN AGGLUTININ FROM GLYCINE MAX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, MANGANESE (II) ION, ... | | Authors: | Dessen, A, Olsen, L.R, Gupta, D, Sabesan, S, Sacchettini, J.C, Brewer, C.F. | | Deposit date: | 1995-07-13 | | Release date: | 1998-04-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-ray crystallographic studies of unique cross-linked lattices between four isomeric biantennary oligosaccharides and soybean agglutinin.
Biochemistry, 36, 1997
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4YF0
 | | HU38-19bp | | Descriptor: | DNA-binding protein HU-alpha, synthetic DNA strand | | Authors: | Hammel, M, Reyes, F.E, Parpana, R, Tainer, J.A, Adhya, S, Amlanjyoti, D. | | Deposit date: | 2015-02-24 | | Release date: | 2016-06-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | HU multimerization shift controls nucleoid compaction.
Sci Adv, 2, 2016
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8GAA
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1SHR
 | | Crystal structure of ferrocyanide bound human hemoglobin A2 at 1.88A resolution | | Descriptor: | CYANIDE ION, FE (III) ION, Hemoglobin alpha chain, ... | | Authors: | Sen, U, Dasgupta, J, Choudhury, D, Datta, P, Chakrabarti, A, Chakrabarty, S.B, Chakrabarty, A, Dattagupta, J.K. | | Deposit date: | 2004-02-26 | | Release date: | 2004-10-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structures of HbA2 and HbE and modeling of hemoglobin delta4: interpretation of the thermal stability and the antisickling effect of HbA2 and identification of the ferrocyanide binding site in Hb
Biochemistry, 43, 2004
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1GL3
 | | ASPARTATE BETA-SEMIALDEHYDE DEHYDROGENASE IN COMPLEX WITH NADP AND SUBSTRATE ANALOGUE S-METHYL CYSTEINE SULFOXIDE | | Descriptor: | ASPARTATE-SEMIALDEHYDE DEHYDROGENASE, CYSTEINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hadfield, A.T, Kryger, G, Ouyang, J, Ringe, D, Petsko, G.A, Viola, R.E. | | Deposit date: | 2001-08-23 | | Release date: | 2001-11-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Active Site Analysis of the Potential Antimicrobial Target Aspartate Semialdehyde Dehydrogenase.
Biochemistry, 40, 2001
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1GKQ
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4YSX
 | | Crystal structure of Mitochondrial rhodoquinol-fumarate reductase from Ascaris suum with the specific inhibitor NN23 | | Descriptor: | Cytochrome b-large subunit, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | | Authors: | Harada, S, Shiba, T, Sato, D, Yamamoto, A, Nagahama, M, Yone, A, Inaoka, D.K, Sakamoto, K, Inoue, M, Honma, T, Kita, K. | | Deposit date: | 2015-03-17 | | Release date: | 2015-08-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Insights into the Molecular Design of Flutolanil Derivatives Targeted for Fumarate Respiration of Parasite Mitochondria
Int J Mol Sci, 16, 2015
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8GL3
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1GJQ
 | | Pseudomonas aeruginosa cd1 nitrite reductase reduced cyanide complex | | Descriptor: | CYANIDE ION, HEME C, HEME D, ... | | Authors: | Nurizzo, D, Brown, K, Tegoni, M, Cambillau, C. | | Deposit date: | 2001-08-01 | | Release date: | 2002-08-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cyanide Binding to Cd(1) Nitrite Reductase from Pseudomonas Aeruginosa: Role of the Active-Site His369 in Ligand Stabilization.
Biochem.Biophys.Res.Commun., 291, 2002
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4Y4P
 | | Crystal structure of the Thermus thermophilus 70S ribosome with rRNA modifications and bound to mRNA and A-, P- and E-site tRNAs at 2.5A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Polikanov, Y.S, Melnikov, S.V, Soll, D, Steitz, T.A. | | Deposit date: | 2015-02-10 | | Release date: | 2015-03-18 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into the role of rRNA modifications in protein synthesis and ribosome assembly.
Nat.Struct.Mol.Biol., 22, 2015
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1R3N
 | | Crystal structure of beta-alanine synthase from Saccharomyces kluyveri | | Descriptor: | BETA-AMINO ISOBUTYRATE, ZINC ION, beta-alanine synthase | | Authors: | Lundgren, S, Gojkovic, Z, Piskur, J, Dobritzsch, D. | | Deposit date: | 2003-10-02 | | Release date: | 2003-11-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Yeast beta-Alanine Synthase Shares a Structural Scaffold and Origin with Dizinc-dependent Exopeptidases
J.Biol.Chem., 278, 2003
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6ODA
 | | Crystal structure of HDAC8 in complex with compound 2 | | Descriptor: | Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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1GL9
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6Q8P
 | | Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | | Descriptor: | Dual specificity protein kinase CLK1, POTASSIUM ION, ~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine | | Authors: | Joerger, A.C, Chatterjee, D, Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Josselin, B, Baratte, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
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1RQR
 | | Crystal structure and mechanism of a bacterial fluorinating enzyme, product complex | | Descriptor: | 5'-FLUORO-5'-DEOXYADENOSINE, 5'-fluoro-5'-deoxyadenosine synthase, METHIONINE | | Authors: | Dong, C, Huang, F, Deng, H, Schaffrath, C, Spencer, J.B, O'Hagan, D, Naismith, J.H. | | Deposit date: | 2003-12-07 | | Release date: | 2004-03-02 | | Last modified: | 2022-06-15 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Crystal structure and mechanism of a bacterial fluorinating enzyme
Nature, 427, 2004
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4Y25
 | | Bacterial polysaccharide outer membrane secretin | | Descriptor: | Poly-beta-1,6-N-acetyl-D-glucosamine export protein | | Authors: | Wang, Y, AndolePannuri, A, Ni, D, Zhou, H, Cao, X, Lu, X, Romeo, T, Huang, Y. | | Deposit date: | 2015-02-09 | | Release date: | 2016-03-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.821 Å) | | Cite: | Structural Basis for Translocation of a Biofilm-supporting Exopolysaccharide across the Bacterial Outer Membrane
J.Biol.Chem., 291, 2016
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1GMM
 | | Carbohydrate binding module CBM6 from xylanase U Clostridium thermocellum | | Descriptor: | CALCIUM ION, CBM6, SODIUM ION, ... | | Authors: | Czjzek, M, Mosbah, A, Bolam, D, Allouch, J, Zamboni, V, Henrissat, B, Gilbert, H.J. | | Deposit date: | 2001-09-19 | | Release date: | 2001-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Location of the Ligand-Binding Site of Carbohydrate-Binding Modules that Have Evolved from a Common Sequence is not Conserved.
J.Biol.Chem., 276, 2001
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6QA4
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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8DLK
 | | Cryo-EM structure of SARS-CoV-2 Alpha (B.1.1.7) spike protein in complex with human ACE2 (focused refinement of RBD and ACE2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Subramaniam, S. | | Deposit date: | 2022-07-08 | | Release date: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | SARS-CoV-2 variants of concern: spike protein mutational analysis and epitope for broad neutralization.
Nat Commun, 13, 2022
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6Q05
 | | MERS-CoV S structure in complex with sialyl-lewisX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FOLIC ACID, ... | | Authors: | Park, Y.J, Walls, A.C, Wang, Z, Sauer, M, Li, W, Tortorici, M.A, Bosch, B.J, DiMaio, F.D, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2019-08-01 | | Release date: | 2019-12-11 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structures of MERS-CoV spike glycoprotein in complex with sialoside attachment receptors.
Nat.Struct.Mol.Biol., 26, 2019
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8DLN
 | | Cryo-EM structure of SARS-CoV-2 Beta (B.1.351) spike protein in complex with human ACE2 (focused refinement of RBD and ACE2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Subramaniam, S. | | Deposit date: | 2022-07-08 | | Release date: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | SARS-CoV-2 variants of concern: spike protein mutational analysis and epitope for broad neutralization.
Nat Commun, 13, 2022
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8DLS
 | | Cryo-EM structure of SARS-CoV-2 Gamma (P.1) spike protein in complex with Fab 4A8 (focused refinement of NTD and 4A8) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 4A8 heavy chain, ... | | Authors: | Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Subramaniam, S. | | Deposit date: | 2022-07-08 | | Release date: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (2.66 Å) | | Cite: | SARS-CoV-2 variants of concern: spike protein mutational analysis and epitope for broad neutralization.
Nat Commun, 13, 2022
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