8AAP
| Crystal structure of the PDZ tandem of syntenin in complex with compound SYNTi | Descriptor: | (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid, Syntenin-1 | Authors: | Feracci, M, Barral, K. | Deposit date: | 2022-07-01 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.174 Å) | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach. J.Med.Chem., 66, 2023
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8AAO
| Crystal structure of the PDZ tandem of syntenin in complex with compound 95 | Descriptor: | (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid, Syntenin-1 | Authors: | Feracci, M, Barral, K. | Deposit date: | 2022-07-01 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.469 Å) | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach. J.Med.Chem., 66, 2023
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8AAI
| Crystal structure of the PDZ tandem of syntenin in complex with fragment E5 | Descriptor: | (2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid, Syntenin-1 | Authors: | Feracci, M, Barral, K. | Deposit date: | 2022-07-01 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach. J.Med.Chem., 66, 2023
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6AN4
| Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-39 (J1F) | Descriptor: | ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, CHLORIDE ION | Authors: | Shaw, G.X, Shi, G, Ji, X. | Deposit date: | 2017-08-12 | Release date: | 2018-08-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Bisubstrate analog inhibitors of HPPK: Transition state mimetics to be published
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2VSF
| Structure of XPD from Thermoplasma acidophilum | Descriptor: | CALCIUM ION, DNA REPAIR HELICASE RAD3 RELATED PROTEIN, IRON/SULFUR CLUSTER | Authors: | Kuper, J, Wolski, S.C, Truglio, J.J, Kisker, C. | Deposit date: | 2008-04-23 | Release date: | 2008-07-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of the Fes Cluster-Containing Nucleotide Excision Repair Helicase Xpd. Plos Biol., 6, 2008
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6AN6
| Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-72 | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine | Authors: | Shaw, G.X, Shi, G, Ji, X. | Deposit date: | 2017-08-12 | Release date: | 2018-08-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bisubstrate analogue inhibitors of HPPK: Transition state mimetics to be published
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7Z1A
| Nanobody H11 and F2 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, F2 Nanobody, H11 Nanobody, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z1C
| Nanobody H11-B5 and H11-F2 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Nanobody B5, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z1D
| Nanobody H11-H6 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, H11-H6 nanobody, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z1E
| Nanobody H11-H4 Q98R H100E bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, H11-H4 Q98R H100E, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z1B
| Nanobody H11-A10 and F2 bound to RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody A10, Nanobody F2, ... | Authors: | Mikolajek, H, Naismith, J.H. | Deposit date: | 2022-02-24 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z85
| CRYO-EM STRUCTURE OF SARS-COV-2 SPIKE : H11-B5 nanobody complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11-B5, ... | Authors: | Weckener, M, Naismith, J.H. | Deposit date: | 2022-03-16 | Release date: | 2022-07-13 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z9Q
| CRYO-EM STRUCTURE OF SARS-COV-2 SPIKE : H11-A10 nanobody complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11-A10, ... | Authors: | Weckener, M, Naismith, J.H. | Deposit date: | 2022-03-21 | Release date: | 2022-07-13 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z7X
| CRYO-EM STRUCTURE OF SARS-COV-2 SPIKE : H11-H6 nanobody complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11-H6, ... | Authors: | Weckener, M, Naismith, J.H. | Deposit date: | 2022-03-16 | Release date: | 2022-07-13 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z86
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7Z9R
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7Z6V
| CRYO-EM STRUCTURE OF SARS-COV-2 SPIKE : H11 nanobody complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11, ... | Authors: | Weckener, M, Naismith, J.H, Vogirala, V.K. | Deposit date: | 2022-03-14 | Release date: | 2022-07-13 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes. Proc.Natl.Acad.Sci.USA, 119, 2022
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8SBJ
| Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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8SBC
| Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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5JRI
| Structure of an oxidoreductase SeMet-labelled from Synechocystis sp. PCC6803 | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Pyridine nucleotide-disulfide oxidoreductase, ... | Authors: | Buey, R.M, de Pereda, J.M, Balsera, M. | Deposit date: | 2016-05-06 | Release date: | 2017-11-15 | Last modified: | 2017-12-13 | Method: | X-RAY DIFFRACTION (1.952 Å) | Cite: | Unprecedented pathway of reducing equivalents in a diflavin-linked disulfide oxidoreductase. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8AVT
| Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of glycerol 3-phosphate | Descriptor: | 1,2-ETHANEDIOL, Bacteriocin aureocin A53, D-Aureocin A53, ... | Authors: | Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P. | Deposit date: | 2022-08-26 | Release date: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography. Commun Chem, 6, 2023
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8AVR
| Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of sulfate | Descriptor: | 1,2-ETHANEDIOL, Bacteriocin aureocin A53, D-Aureocin A53, ... | Authors: | Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P. | Deposit date: | 2022-08-26 | Release date: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography. Commun Chem, 6, 2023
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8AVU
| Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the dimeric state | Descriptor: | 1,2-ETHANEDIOL, Bacteriocin aureocin A53, D-Aureocin A53, ... | Authors: | Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P. | Deposit date: | 2022-08-26 | Release date: | 2023-07-26 | Method: | X-RAY DIFFRACTION (0.89 Å) | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography. Commun Chem, 6, 2023
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8AVS
| Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of citrate and acetate | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Bacteriocin aureocin A53, ... | Authors: | Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P. | Deposit date: | 2022-08-26 | Release date: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography. Commun Chem, 6, 2023
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5J60
| Structure of a thioredoxin reductase from Gloeobacter violaceus | Descriptor: | CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, TETRAETHYLENE GLYCOL, ... | Authors: | Buey, R.M, de Pereda, J.M, Balsera, M. | Deposit date: | 2016-04-04 | Release date: | 2016-07-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A New Member of the Thioredoxin Reductase Family from Early Oxygenic Photosynthetic Organisms. Mol Plant, 10, 2017
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