6G2S
 
 | | Crystal structure of FimH in complex with a pentaflourinated biphenyl alpha D-mannoside | | Descriptor: | (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin | | Authors: | Jakob, R.P, Schoenemann, W, Cramer, J, Muehlethaler, T, Daetwyler, P, Zihlmann, P, Fiege, B, Sager, C.P, Smiesko, M, Rabbani, S, Eris, D, Schwardt, O, Maier, T, Ernst, B. | | Deposit date: | 2018-03-23 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Chemmedchem, 14, 2019
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6G2R
 | | Crystal structure of FimH in complex with a tetraflourinated biphenyl alpha D-mannoside | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile, SULFATE ION, ... | | Authors: | Jakob, R.P, Schoenemann, W, Cramer, J, Muehlethaler, T, Daetwyler, P, Zihlmann, P, Fiege, B, Sager, C.P, Smiesko, M, Rabbani, S, Eris, D, Schwardt, O, Maier, T, Ernst, B. | | Deposit date: | 2018-03-23 | | Release date: | 2019-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Chemmedchem, 14, 2019
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8C0F
 | | Tubulin-PTC596 complex | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-fluoranyl-2-(6-fluoranyl-2-methyl-benzimidazol-1-yl)-~{N}4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine, ... | | Authors: | Prota, A.E, Muehlethaler, T, Weetall, M, Steinmetz, M.O. | | Deposit date: | 2022-12-16 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1005 Å) | | Cite: | Preclinical and Early Clinical Development of PTC596, a Novel Small-Molecule Tubulin-Binding Agent
Mol Cancer Ther, 20, 2021
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6SES
 | | Tubulin-B2 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Guo, B, Rodriguez-Gabin, A, Prota, A.E, Muehlethaler, T, Zhang, N, Ye, K, Steinmetz, M.O, Band Horwitz, S, Smith III, A.B, McDaid, H.M. | | Deposit date: | 2019-07-30 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Refinement of the Tubulin Ligand (+)-Discodermolide to Attenuate Chemotherapy-Mediated Senescence.
Mol.Pharmacol., 98, 2020
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8R67
 | | tubulin-cryptophycin complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid, CALCIUM ION, ... | | Authors: | Abel, A.C, Muehlethaler, T, Dessin, C, Steinmetz, M.O, Sewald, N, Prota, A.E. | | Deposit date: | 2023-11-21 | | Release date: | 2024-05-22 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Bridging the maytansine and vinca sites: Cryptophycins target beta-tubulin's T5-loop.
J.Biol.Chem., 300, 2024
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7Z2P
 | | Tubulin-nocodazole complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Prota, A.E, Muehlethaler, T, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2022-02-28 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents.
Eur.J.Med.Chem., 241, 2022
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8BDG
 | | Tubulin-taxane-2b complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Prota, A.E, Lucena-Agell, D, Ma, Y, Estevez-Gallego, J, Li, S, Bargsten, K, Altmann, K.H, Gaillard, N, Kamimura, S, Muehlethaler, T, Gago, F, Oliva, M.A, Steinmetz, M.O, Fang, W.S, Diaz, J.F. | | Deposit date: | 2022-10-19 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural insight into the stabilization of microtubules by taxanes.
Elife, 12, 2023
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8BDF
 | | Tubulin-taxane-2a complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Prota, A.E, Lucena-Agell, D, Ma, Y, Estevez-Gallego, J, Li, S, Bargsten, K, Altmann, K.H, Gaillard, N, Kamimura, S, Muehlethaler, T, Gago, F, Oliva, M.A, Steinmetz, M.O, Fang, W.S, Diaz, J.F. | | Deposit date: | 2022-10-19 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insight into the stabilization of microtubules by taxanes.
Elife, 12, 2023
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8BDE
 | | Tubulin-baccatin III complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Prota, A.E, Lucena-Agell, D, Ma, Y, Estevez-Gallego, J, Li, S, Bargsten, K, Altmann, K.H, Gaillard, N, Kamimura, S, Muehlethaler, T, Gago, F, Oliva, M.A, Steinmetz, M.O, Fang, W.S, Diaz, J.F. | | Deposit date: | 2022-10-19 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Structural insight into the stabilization of microtubules by taxanes.
Elife, 12, 2023
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7YYW
 | | Molecular snapshots of drug release from tubulin: 10 nanoseconds after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ5
 | | Molecular snapshots of drug release from tubulin: 100 milliseconds (steady state) | | Descriptor: | CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ2
 | | Molecular snapshots of drug release from tubulin: 10 milliseconds after photoactivation. | | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YYV
 | | Molecular snapshots of drug release from tubulin: 1 nanosecond after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ3
 | | Molecular snapshots of drug release from tubulin: Apo state | | Descriptor: | CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ1
 | | Molecular snapshots of drug release from tubulin: 1 millisecond after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YYZ
 | | Molecular snapshots of drug release from tubulin: 10 microseconds after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ6
 | | Molecular snapshots of drug release from tubulin: Dark (steady state) | | Descriptor: | Azo-Combretastatin A4 (cis), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ0
 | | Molecular snapshots of drug release from tubulin: 100 microseconds after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YYY
 | | Molecular snapshots of drug release from tubulin: 1 microsecond after photoactivation | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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5MUC
 | | Crystal structure of the FimH lectin domain in complex with 1,5-Anhydromannitol | | Descriptor: | 1-deoxy-alpha-D-mannopyranose, Protein FimH | | Authors: | Jakob, R.P, Rabbani, S, Ernst, B, Maier, T. | | Deposit date: | 2017-01-13 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | KinITC-One Method Supports both Thermodynamic and Kinetic SARs as Exemplified on FimH Antagonists.
Chemistry, 24, 2018
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5L4V
 | | Crystal structure of FimH lectin domain in complex with 3-Deoxy-Heptylmannoside | | Descriptor: | Protein FimH, heptyl 3-deoxy-alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, T. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible
To Be Published
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8R5M
 | | E-selectin complexed with glycomimetic ligand DS0567 | | Descriptor: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Jakob, R.P, Ernst, B, Maier, T. | | Deposit date: | 2023-11-17 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Analogues of the pan-selectin antagonist rivipansel (GMI-1070).
Eur.J.Med.Chem., 272, 2024
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8R5L
 | | E-selectin complexed with glycomimetic ligand BW850 | | Descriptor: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},5~{R})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[3-[1-[3-oxidanylidene-3-[(3,6,8-trisulfonaphthalen-1-yl)amino]propyl]-1,2,3-triazol-4-yl]propylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Jakob, R.P, Ernst, B, Maier, T. | | Deposit date: | 2023-11-17 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Analogues of the pan-selectin antagonist rivipansel (GMI-1070).
Eur.J.Med.Chem., 272, 2024
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5L4W
 | | Crystal structure of FimH lectin domain in complex with 3-Fluoro-Heptylmannoside | | Descriptor: | Protein FimH, heptyl 3-fluoro-alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible
To Be Published
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5L4X
 | | Crystal structure of FimH lectin domain in complex with 4-Deoxy-Heptylmannoside | | Descriptor: | Protein FimH, heptyl 4-deoxy-4-deoxy-alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2016-05-26 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible
To Be Published
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