7U96
 
 | | SAAV pH 5.5 capsid structure | | Descriptor: | Capsid protein | | Authors: | Mietzsch, M, McKenna, R. | | Deposit date: | 2022-03-10 | | Release date: | 2022-04-13 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (2.14 Å) | | Cite: | Characterization of the Serpentine Adeno-Associated Virus (SAAV) Capsid Structure: Receptor Interactions and Antigenicity.
J.Virol., 96, 2022
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8PQ4
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8Q3X
 | | Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Kaposi Sarcoma Associated Herpesvirus LANA Peptide-Au[I] Compound) | | Descriptor: | 4-diphenylphosphanylbenzoic acid, DNA (145-MER), GOLD ION, ... | | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | | Deposit date: | 2023-08-04 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin.
Rsc Adv, 14, 2024
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8Q36
 | | Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Foamy Virus GAG Peptide-Au[I] Compound) | | Descriptor: | DNA (145-MER), GAG structural protein, Histone H2A type 1-B/E, ... | | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | | Deposit date: | 2023-08-03 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin.
Rsc Adv, 14, 2024
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8Q3E
 | | High Resolution Structure of Nucleosome Core with Bound Foamy Virus GAG Peptide | | Descriptor: | DNA (145-MER), GLY-GLY-TYR-ASN-LEU-ARG-PRO-ARG-THR-TYR-GLN-PRO-GLN-ARG-TYR-GLY-GLY-GLY, Histone H2A type 1-B/E, ... | | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | | Deposit date: | 2023-08-04 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin.
Rsc Adv, 14, 2024
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8Q3M
 | | Structure of Nucleosome Core with a Bound Kaposi Sarcoma Associated Herpesvirus LANA Peptide Having a Methionine to Ornithine Substitution | | Descriptor: | DNA (145-MER), Histone H2A type 1-B/E, Histone H2B type 1-K, ... | | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | | Deposit date: | 2023-08-04 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin.
Rsc Adv, 14, 2024
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4XY2
 | | Crystal structure of PDE10A in complex with ASP9436 | | Descriptor: | 1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2015-02-02 | | Release date: | 2015-06-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Addressing phototoxicity observed in a novel series of biaryl derivatives: Discovery of potent, selective and orally active phosphodiesterase 10A inhibitor ASP9436
Bioorg.Med.Chem., 23, 2015
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4YT3
 | | CYP106A2 | | Descriptor: | ACETATE ION, Cytochrome P450(MEG), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | janocha, S, carius, y, bernhardt, r, lancaster, c.r.d. | | Deposit date: | 2015-03-17 | | Release date: | 2016-02-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound Form.
Chembiochem, 17, 2016
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7DOO
 | | Crystal Structure of PenA beta-Lactamase-Avibactam Complex | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | Nukaga, M, Papp-Wallace, K.M, Bonomo, R.A. | | Deposit date: | 2020-12-15 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Overcoming an Extremely Drug Resistant (XDR) Pathogen: Avibactam Restores Susceptibility to Ceftazidime for Burkholderia cepacia Complex Isolates from Cystic Fibrosis Patients.
Acs Infect Dis., 3, 2017
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5JS3
 | | Thermolysin in complex with JC114. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-07 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.16 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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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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7ZMJ
 | | SFX structure of dye-type peroxidase DtpB R243A variant in the ferric state | | Descriptor: | MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, Putative dye-decolorizing peroxidase (DyP), ... | | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Axford, D.A, Owen, R.L, Tosha, T, Sugimoto, H, Owada, S. | | Deposit date: | 2022-04-19 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Acs Catalysis, 12, 2022
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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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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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5JVI
 | | Thermolysin in complex with JC148. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.12 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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5L41
 | | Thermolysin in complex with JC148 (MPD cryo protectant) | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-24 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 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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8B48
 | | Structure of Lentithecium fluviatile carbohydrate esterase from the CE15 family (LfCE15C) | | Descriptor: | Carbohydrate esterase family 15 protein, FORMIC ACID, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scholzen, K, Mazurkewich, S, Poulsen, J.C.N, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2022-09-20 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural and functional investigation of a fungal member of carbohydrate esterase family 15 with potential specificity for rare xylans.
Acta Crystallogr D Struct Biol, 79, 2023
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5L7T
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.983 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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5L7Y
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-06-04 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.912 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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7VZO
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5L7W
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-06-04 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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5L8P
 | | Thermolysin in complex with JC114 (PEG400 cryo protectant) | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-06-08 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.29 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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7WCD
 | | Cryo EM structure of SARS-CoV-2 spike in complex with TAU-2212 mAbs in conformation 4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain, Light chain, ... | | Authors: | Xiang, Y, Ma, B, Li, R. | | Deposit date: | 2021-12-19 | | Release date: | 2022-08-10 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Conformational flexibility in neutralization of SARS-CoV-2 by naturally elicited anti-SARS-CoV-2 antibodies.
Commun Biol, 5, 2022
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7WC0
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5L3U
 | | Thermolysin in complex with JC149 (MPD cryo protectant) | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-24 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.23 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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