6T9R
 
 | | Aplysia californica AChBP in complex with a cytisine derivative | | Descriptor: | (1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine binding protein, ... | | Authors: | Davis, S, Hunter, W.N. | | Deposit date: | 2019-10-28 | | Release date: | 2020-02-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The thermodynamic profile and molecular interactions of a C(9)-cytisine derivative-binding acetylcholine-binding protein from Aplysia californica.
Acta Crystallogr.,Sect.F, 76, 2020
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6TN9
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6TND
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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7PIR
 | | 70S ribosome with A*- and P/E-site tRNAs in pseudouridimycin-treated Mycoplasma pneumoniae cells | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Xue, L, Lenz, S, Rappsilber, J, Mahamid, J. | | Deposit date: | 2021-08-23 | | Release date: | 2022-05-25 | | Last modified: | 2022-10-19 | | Method: | ELECTRON MICROSCOPY (12.1 Å) | | Cite: | Visualizing translation dynamics at atomic detail inside a bacterial cell.
Nature, 610, 2022
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3SRU
 | | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | | Descriptor: | Dihydrofolate reductase, N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M. | | Deposit date: | 2011-07-07 | | Release date: | 2011-08-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Bioorg.Med.Chem.Lett., 21, 2011
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6TOL
 | | Crystal structure of human BCL6 BTB domain in complex with compound 25a | | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2019-12-11 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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7PPH
 | | CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH Compound 10 | | Descriptor: | GLYCEROL, N-[4-[(5R)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Hillig, R.C. | | Deposit date: | 2021-09-13 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy.
Bioconjug.Chem., 33, 2022
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7PPI
 | | Crystal STRUCTURE OF NAMPT IN COMPLEX WITH Compound 11 | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[4-[(5R)-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, ... | | Authors: | Hillig, R.C. | | Deposit date: | 2021-09-13 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy.
Bioconjug.Chem., 33, 2022
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7PPE
 | | CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 1 | | Descriptor: | GLYCEROL, N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Hillig, R.C. | | Deposit date: | 2021-09-13 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy.
Bioconjug.Chem., 33, 2022
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7PPF
 | | CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 8 | | Descriptor: | 1,2-ETHANEDIOL, N-[4-[(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Hillig, R.C. | | Deposit date: | 2021-09-13 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy.
Bioconjug.Chem., 33, 2022
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6RBR
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6RC2
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7Q3B
 | | Crystal structure of human STING in complex with 3'3'-c-(2'F,2'dA-isonucA)MP | | Descriptor: | 3'3'-c-(2'F,2'dA-isonucA)MP, Stimulator of interferon genes protein | | Authors: | Smola, M, Klima, M, Boura, E. | | Deposit date: | 2021-10-27 | | Release date: | 2022-06-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.55733919 Å) | | Cite: | Discovery of isonucleotidic CDNs as potent STING agonists with immunomodulatory potential.
Structure, 30, 2022
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3SIW
 | | Crystal structure of NodZ alpha-1,6-fucosyltransferase co-crystallized with GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Nodulation fucosyltransferase NodZ, PHOSPHATE ION | | Authors: | Brzezinski, K, Dauter, Z, Jaskolski, M. | | Deposit date: | 2011-06-20 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structures of NodZ alpha-1,6-fucosyltransferase in complex with GDP and GDP-fucose
Acta Crystallogr.,Sect.D, 68, 2012
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7PFY
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6R4H
 | | Crystal structure of human GFAT-1 G451E | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-03-22 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.244 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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6R5D
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6R4I
 | | Crystal structure of human GFAT-1 G461E | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-03-22 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.586 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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7PI4
 | | FAK Protac GSK215 in complex with FAK and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Chung, C. | | Deposit date: | 2021-08-19 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery and Characterisation of Highly Cooperative FAK-Degrading PROTACs.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6R82
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6RBX
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6R4U
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6R6W
 | | Structure of recombinant human butyrylcholinesterase in complex with a fluorescent NBD-based probe | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | | Authors: | Brazzolotto, X, Nachon, F, Knez, D, Gobec, S. | | Deposit date: | 2019-03-28 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.474 Å) | | Cite: | Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes.
J Enzyme Inhib Med Chem, 35, 2020
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7RFM
 | | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor EPZ004777 | | Descriptor: | 1,2-ETHANEDIOL, 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, DNA Strand 1, ... | | Authors: | Horton, J.R, Cheng, X, Zhou, J. | | Deposit date: | 2021-07-14 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Epigenetics, 17, 2022
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7RFN
 | | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC8158 | | Descriptor: | 1,2-ETHANEDIOL, 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, DNA Strand 1, ... | | Authors: | Horton, J.R, Cheng, X, Zhou, J. | | Deposit date: | 2021-07-14 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Epigenetics, 17, 2022
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