5KQ6
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5KQH
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5KQ3
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5KQ0
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5KSF
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6PDQ
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![BU of 6pdq by Molmil](/molmil-images/mine/6pdq) | Ancestral Effector Caspase 3/6/7 | Descriptor: | Ac-DEVD inhibitor, Ancestral Effector Caspase-3/6/7 | Authors: | Clark, A.C. | Deposit date: | 2019-06-19 | Release date: | 2019-11-13 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Resurrection of ancestral effector caspases identifies novel networks for evolution of substrate specificity. Biochem.J., 476, 2019
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4RHR
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![BU of 4rhr by Molmil](/molmil-images/mine/4rhr) | Crystal structure of PltB | Descriptor: | ACETATE ION, Putative pertussis-like toxin subunit | Authors: | Gao, X, Wang, J, Galan, J. | Deposit date: | 2014-10-02 | Release date: | 2014-10-29 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (2.079 Å) | Cite: | Host adaptation of a bacterial toxin from the human pathogen salmonella typhi. Cell(Cambridge,Mass.), 159, 2014
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4RHS
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![BU of 4rhs by Molmil](/molmil-images/mine/4rhs) | Crystal structure of GD2 bound PltB | Descriptor: | ACETATE ION, N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose, Putative pertussis-like toxin subunit | Authors: | Gao, X, Wang, J, Galan, J. | Deposit date: | 2014-10-02 | Release date: | 2014-10-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9211 Å) | Cite: | Host adaptation of a bacterial toxin from the human pathogen salmonella typhi. Cell(Cambridge,Mass.), 159, 2014
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6VPV
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![BU of 6vpv by Molmil](/molmil-images/mine/6vpv) | Trimeric Photosystem I from the High-Light Tolerant Cyanobacteria Cyanobacterium Aponinum | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Dobson, Z, Toporik, H, Vaughn, N, Lin, S, Williams, D, Fromme, P, Mazor, Y. | Deposit date: | 2020-02-04 | Release date: | 2021-08-04 | Last modified: | 2021-09-08 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | The structure of photosystem I from a high-light tolerant Cyanobacteria. Elife, 10, 2021
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3ELJ
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![BU of 3elj by Molmil](/molmil-images/mine/3elj) | Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor. | Descriptor: | 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide, Mitogen-activated protein kinase 8 | Authors: | Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Shewchuk, L, Vicentini, G, Mosley, J. | Deposit date: | 2008-09-22 | Release date: | 2008-12-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity. Bioorg.Med.Chem.Lett., 19, 2009
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4RA1
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![BU of 4ra1 by Molmil](/molmil-images/mine/4ra1) | PBP AccA from A. tumefaciens C58 in complex with D-Glucose-2-phosphate | Descriptor: | 1,2-ETHANEDIOL, 2-O-phosphono-alpha-D-glucopyranose, 2-O-phosphono-beta-D-glucopyranose, ... | Authors: | El Sahili, A, Morera, S. | Deposit date: | 2014-09-09 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens. Plos Pathog., 11, 2015
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3EY4
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![BU of 3ey4 by Molmil](/molmil-images/mine/3ey4) | Further studies with the 2-amino-1,3-thiazol-4(5H)-one class of 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitors: Reducing pregnane X receptor (PXR) activity and exploring activity in a monkey pharmacodynamic model | Descriptor: | (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one, 11-beta-Hydroxysteroid Dehydrogenase 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhang, J.D, Jordan, S.R, Li, V. | Deposit date: | 2008-10-17 | Release date: | 2008-11-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Further studies with the 2-amino-1,3-thiazol-4(5H)-one class of 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitors: Reducing pregnane X receptor (PXR) activity and exploring activity in a monkey pharmacodynamic model To be Published, 2008
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4TLE
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![BU of 4tle by Molmil](/molmil-images/mine/4tle) | Crystal structure of N-terminal C1 domain of KaiC | Descriptor: | CHLORIDE ION, Circadian clock protein kinase KaiC, MAGNESIUM ION, ... | Authors: | Abe, J, Hiyama, T.B, Mukaiyama, A, Son, S, Akiyama, S. | Deposit date: | 2014-05-29 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.936 Å) | Cite: | Atomic-scale origins of slowness in the cyanobacterial circadian clock Science, 349, 2015
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4UOE
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![BU of 4uoe by Molmil](/molmil-images/mine/4uoe) | Crystal Structure of Plasmodium Falciparum Spermidine Synthase in Complex with 5'-Deoxy-5'-Methylioadenosine and 4-Aminomethylaniline | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 4-(aminomethyl)aniline, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | Authors: | Sprenger, J, Halander, J.C, Svensson, B, Al-Karadaghi, S, Person, L. | Deposit date: | 2014-06-03 | Release date: | 2014-10-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Three-Dimensional Structures of Plasmodium Falciparum Spermidine Synthase with Bound Inhibitors Suggest New Strategies for Drug Design. Acta Crystallogr.,Sect.D, 71, 2015
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3EKK
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![BU of 3ekk by Molmil](/molmil-images/mine/3ekk) | Insulin receptor kinase complexed with an inhibitor | Descriptor: | 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide, Insulin receptor | Authors: | Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Sabbatini, P, Shewchuk, L. | Deposit date: | 2008-09-19 | Release date: | 2008-12-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase. Bioorg.Med.Chem.Lett., 19, 2009
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6YI8
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![BU of 6yi8 by Molmil](/molmil-images/mine/6yi8) | HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB | Descriptor: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide, SULFATE ION | Authors: | Ostermann, N. | Deposit date: | 2020-04-01 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4. J.Med.Chem., 63, 2020
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4RLP
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![BU of 4rlp by Molmil](/molmil-images/mine/4rlp) | Human p70s6k1 with ruthenium-based inhibitor FL772 | Descriptor: | CHLORIDE ION, [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium, p70S6K1 | Authors: | Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R. | Deposit date: | 2014-10-17 | Release date: | 2015-01-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Development of Organometallic S6K1 Inhibitors. J.Med.Chem., 58, 2015
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4RLO
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![BU of 4rlo by Molmil](/molmil-images/mine/4rlo) | Human p70s6k1 with ruthenium-based inhibitor EM5 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R. | Deposit date: | 2014-10-17 | Release date: | 2015-01-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.527 Å) | Cite: | Development of Organometallic S6K1 Inhibitors. J.Med.Chem., 58, 2015
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6X3P
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![BU of 6x3p by Molmil](/molmil-images/mine/6x3p) | Co-structure of BTK kinase domain with L-005298385 inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3N
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![BU of 6x3n by Molmil](/molmil-images/mine/6x3n) | Co-structure of BTK kinase domain with L-005085737 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3O
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![BU of 6x3o by Molmil](/molmil-images/mine/6x3o) | Co-structure of BTK kinase domain with L-005191930 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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4TL7
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![BU of 4tl7 by Molmil](/molmil-images/mine/4tl7) | Crystal structure of N-terminal C1 domain of KaiC | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Circadian clock protein kinase KaiC, ... | Authors: | Abe, J, Hiyama, T.B, Mukaiyama, A, Son, S, Akiyama, S. | Deposit date: | 2014-05-29 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.936 Å) | Cite: | Circadian rhythms. Atomic-scale origins of slowness in the cyanobacterial circadian clock. Science, 349, 2015
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4TLC
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![BU of 4tlc by Molmil](/molmil-images/mine/4tlc) | Crystal structure of N-terminal C1 domain of KaiC | Descriptor: | CHLORIDE ION, Circadian clock protein kinase KaiC, MAGNESIUM ION, ... | Authors: | Abe, J, Hiyama, T.B, Mukaiyama, A, Son, S, Akiyama, S. | Deposit date: | 2014-05-29 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Atomic-scale origins of slowness in the cyanobacterial circadian clock Science, 349, 2015
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4TLA
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![BU of 4tla by Molmil](/molmil-images/mine/4tla) | Crystal structure of N-terminal C1 domain of KaiC | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, Circadian clock protein kinase KaiC, ... | Authors: | Abe, J, Hiyama, T.B, Mukaiyama, A, Son, S, Akiyama, S. | Deposit date: | 2014-05-29 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Circadian rhythms. Atomic-scale origins of slowness in the cyanobacterial circadian clock. Science, 349, 2015
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4TLB
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![BU of 4tlb by Molmil](/molmil-images/mine/4tlb) | Crystal structure of N-terminal C1 domain of KaiC | Descriptor: | CHLORIDE ION, Circadian clock protein kinase KaiC, MAGNESIUM ION, ... | Authors: | Abe, J, Hiyama, T.B, Mukaiyama, A, Son, S, Akiyama, S. | Deposit date: | 2014-05-29 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | Circadian rhythms. Atomic-scale origins of slowness in the cyanobacterial circadian clock. Science, 349, 2015
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