4MI6
 
 | | Crystal structure of Gpb in complex with SUGAR (N-[4-(5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)BUTANOYL]-BETA-D-GLUCOPYRANOSYLAMINE) | | Descriptor: | Glycogen phosphorylase, muscle form, N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine | | Authors: | Kantsadi, L.A, Chatzileontiadou, S.M.D, Leonidas, D.D. | | Deposit date: | 2013-08-30 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines.
Bioorg.Med.Chem., 22, 2014
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1MCV
 | | Crystal Structure Analysis of a Hybrid Squash Inhibitor in Complex with Porcine Pancreatic Elastase | | Descriptor: | CALCIUM ION, Elastase 1, HEI-TOE I, ... | | Authors: | Ay, J, Hilpert, K, Krauss, N, Schneider-Mergener, J, Hoehne, W. | | Deposit date: | 2002-08-06 | | Release date: | 2003-02-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of a hybrid squash inhibitor in complex with porcine pancreatic elastase at 1.8 A resolution.
Acta Crystallogr.,Sect.D, 59, 2003
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8ILU
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, SODIUM ION, ... | | Authors: | Kumar, A, Jinal, S, Raman, S, Ghosh, K. | | Deposit date: | 2023-03-04 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Benzothiazole Derived Monosaccharides as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3
To Be Published
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5Q0D
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0F
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0H
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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8S9G
 | | SARS-CoV-2 BN.1 spike RBD bound to the human ACE2 ectodomain and the S309 neutralizing antibody Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, S309 Fab Heavy chain, ... | | Authors: | Park, Y.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Veesler, D. | | Deposit date: | 2023-03-28 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Neutralization, effector function and immune imprinting of Omicron variants.
Nature, 621, 2023
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7KMK
 | | cryo-EM structure of SARS-CoV-2 spike in complex with Fab 15033-7, two RBDs bound | | 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 15033-7 heavy chain, ... | | Authors: | Li, Z, Rini, J.M. | | Deposit date: | 2020-11-03 | | Release date: | 2021-02-10 | | Last modified: | 2021-08-25 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Tetravalent SARS-CoV-2 Neutralizing Antibodies Show Enhanced Potency and Resistance to Escape Mutations.
J.Mol.Biol., 433, 2021
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7KLG
 | | SARS-CoV-2 RBD in complex with Fab 15033 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 15033 heavy chain, Fab 15033 light chain, ... | | Authors: | Li, Z, Rini, J.M. | | Deposit date: | 2020-10-30 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Tetravalent SARS-CoV-2 Neutralizing Antibodies Show Enhanced Potency and Resistance to Escape Mutations.
J.Mol.Biol., 433, 2021
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7KML
 | | cryo-EM structure of SARS-CoV-2 spike in complex with Fab 15033-7, three RBDs bound | | 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 15033-7 heavy chain, ... | | Authors: | Li, Z, Rini, J.M. | | Deposit date: | 2020-11-03 | | Release date: | 2021-02-10 | | Last modified: | 2021-08-25 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Tetravalent SARS-CoV-2 Neutralizing Antibodies Show Enhanced Potency and Resistance to Escape Mutations.
J.Mol.Biol., 433, 2021
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7KLH
 | | SARS-CoV-2 RBD in complex with Fab 15033-7 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 15033-7 heavy chain, Fab 15033-7 light chain, ... | | Authors: | Li, Z, Rini, J.M. | | Deposit date: | 2020-10-30 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Tetravalent SARS-CoV-2 Neutralizing Antibodies Show Enhanced Potency and Resistance to Escape Mutations.
J.Mol.Biol., 433, 2021
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5QCK
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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6FBV
 | | Single particle cryo em structure of Mycobacterium tuberculosis RNA polymerase in complex with Fidaxomicin | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Das, K, Lin, W, Ebright, E. | | Deposit date: | 2017-12-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | Structural Basis of Transcription Inhibition by Fidaxomicin (Lipiarmycin A3).
Mol. Cell, 70, 2018
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8SMT
 | | Crystal structure of antibody WRAIR-2134 in complex with SARS-CoV-2 receptor binding domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, WRAIR-2134 Fab heavy chain, ... | | Authors: | Sankhala, R.S, Jensen, J.L, Joyce, M.G. | | Deposit date: | 2023-04-26 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Antibody targeting of conserved sites of vulnerability on the SARS-CoV-2 spike receptor-binding domain.
Structure, 32, 2024
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8EDZ
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ000986319 | | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Jayaraman, S, Rankovic, Z, White, S.W. | | Deposit date: | 2022-09-06 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ000986319
To Be Published
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5QCM
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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7X6K
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | | Descriptor: | 1H-indole-2-carbaldehyde, 3C-like proteinase | | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | Deposit date: | 2022-03-07 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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7X6J
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | | Descriptor: | 3C-like proteinase, quinoline-2-carboxylic acid | | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | Deposit date: | 2022-03-07 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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8SSF
 | | Minimal protein-only/RNA-free Ribonuclease P from Hydrogenobacter thermophilus | | Descriptor: | RNA-free ribonuclease P, SULFATE ION | | Authors: | Mendoza, J, Mallik, L, Wilhelm, C.A, Koutmos, M. | | Deposit date: | 2023-05-08 | | Release date: | 2023-10-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Bacterial RNA-free RNase P: Structural and functional characterization of multiple oligomeric forms of a minimal protein-only ribonuclease P.
J.Biol.Chem., 299, 2023
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8SSG
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7U0H
 | | State NE1 nucleolar 60S ribosome biogenesis intermediate - Overall model | | Descriptor: | 25S rRNA, 27S pre-rRNA (guanosine(2922)-2'-O)-methyltransferase, 5.8S rRNA, ... | | Authors: | Cruz, V.E, Sekulski, K, Peddada, N, Erzberger, J.P. | | Deposit date: | 2022-02-18 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Sequence-specific remodeling of a topologically complex RNP substrate by Spb4.
Nat.Struct.Mol.Biol., 29, 2022
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4CT2
 | | Human PDK1-PKCzeta Kinase Chimera | | Descriptor: | 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, DITHIANE DIOL, ... | | Authors: | Schulze, J.O, Zhang, H, Lopez-Garcia, L.A, Biondi, R.M. | | Deposit date: | 2014-03-11 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Molecular Mechanism of Regulation of the Atypical Protein Kinase C by N-Terminal Domains and an Allosteric Small Compound.
Chem.Biol., 21, 2014
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5NTW
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5NU1
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6FPF
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