5DMA
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6X07
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4MQ2
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![BU of 4mq2 by Molmil](/molmil-images/mine/4mq2) | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, PENTAETHYLENE GLYCOL, SULFATE ION, ... | Authors: | Lukacs, C.M, Janson, C.A, Garvie, C, Liang, L. | Deposit date: | 2013-09-15 | Release date: | 2013-12-11 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4MQ1
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![BU of 4mq1 by Molmil](/molmil-images/mine/4mq1) | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, PENTAETHYLENE GLYCOL, ... | Authors: | Lukacs, C.M, Janson, C.A, Garvie, C, Liang, L. | Deposit date: | 2013-09-15 | Release date: | 2013-12-11 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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8CC3
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![BU of 8cc3 by Molmil](/molmil-images/mine/8cc3) | Vibrio cholerae GbpA (LPMO domain) | Descriptor: | ACETATE ION, COPPER (II) ION, GlcNAc-binding protein A, ... | Authors: | Montserrat-Canals, M, Sorensen, H.V, Cordara, G, Krengel, U. | Deposit date: | 2023-01-26 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.128 Å) | Cite: | Perdeuterated GbpA Enables Neutron Scattering Experiments of a Lytic Polysaccharide Monooxygenase. Acs Omega, 8, 2023
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8CC5
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![BU of 8cc5 by Molmil](/molmil-images/mine/8cc5) | Vibrio cholerae GbpA (LPMO domain) | Descriptor: | ACETATE ION, COPPER (II) ION, GlcNAc-binding protein A, ... | Authors: | Montserrat-Canals, M, Sorensen, H.V, Cordara, G, Krengel, U. | Deposit date: | 2023-01-26 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Perdeuterated GbpA Enables Neutron Scattering Experiments of a Lytic Polysaccharide Monooxygenase. Acs Omega, 8, 2023
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6XXE
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6XXD
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6XF4
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![BU of 6xf4 by Molmil](/molmil-images/mine/6xf4) | Crystal structure of STING REF variant in complex with E7766 | Descriptor: | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name), 1,2-ETHANEDIOL, Stimulator of interferon genes protein | Authors: | Chen, Y, Wang, J.Y, Kim, D.-S. | Deposit date: | 2020-06-15 | Release date: | 2021-02-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | E7766, a Macrocycle-Bridged Stimulator of Interferon Genes (STING) Agonist with Potent Pan-Genotypic Activity. Chemmedchem, 16, 2021
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6XF3
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![BU of 6xf3 by Molmil](/molmil-images/mine/6xf3) | Crystal structure of STING in complex with E7766 | Descriptor: | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name), Stimulator of interferon genes protein | Authors: | Chen, Y, Wang, J.Y, Kim, D.-S. | Deposit date: | 2020-06-15 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | E7766, a Macrocycle-Bridged Stimulator of Interferon Genes (STING) Agonist with Potent Pan-Genotypic Activity. Chemmedchem, 16, 2021
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6ISJ
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![BU of 6isj by Molmil](/molmil-images/mine/6isj) | Crystal structure of CX-4945 bound CK2 alpha from C. neoformans | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Cho, H.S. | Deposit date: | 2018-11-16 | Release date: | 2019-11-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of CX-4945 bound CK2 alpha from C. neoformans To be published
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5NB7
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![BU of 5nb7 by Molmil](/molmil-images/mine/5nb7) | Complement factor D | Descriptor: | 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide, Complement factor D, DIMETHYL SULFOXIDE | Authors: | Mac Sweeney, A, Ostermann, N. | Deposit date: | 2017-03-01 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem., 60, 2017
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5NAR
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5NAW
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![BU of 5naw by Molmil](/molmil-images/mine/5naw) | Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide] | Descriptor: | (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, Complement factor D | Authors: | Mac Sweeney, A, Ostermann, N. | Deposit date: | 2017-02-28 | Release date: | 2017-06-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem., 60, 2017
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5NBA
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![BU of 5nba by Molmil](/molmil-images/mine/5nba) | Complement factor D in complex with the inhibitor (2S,4R)-4-Fluoro-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] | Descriptor: | (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D | Authors: | Mac Sweeney, A, Ostermann, N. | Deposit date: | 2017-03-01 | Release date: | 2017-06-28 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem., 60, 2017
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5NB6
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![BU of 5nb6 by Molmil](/molmil-images/mine/5nb6) | Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] | Descriptor: | (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D | Authors: | Mac Sweeney, A, Ostermann, N. | Deposit date: | 2017-03-01 | Release date: | 2017-06-28 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem., 60, 2017
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5NAT
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3PE1
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![BU of 3pe1 by Molmil](/molmil-images/mine/3pe1) | Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-4945 | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | Deposit date: | 2010-10-25 | Release date: | 2011-09-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer. Biochemistry, 50, 2011
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3PE2
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![BU of 3pe2 by Molmil](/molmil-images/mine/3pe2) | Crystal structure of human protein kinase CK2 in complex with the inhibitor CX-5011 | Descriptor: | 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | Deposit date: | 2010-10-25 | Release date: | 2011-09-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer. Biochemistry, 50, 2011
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3R0T
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![BU of 3r0t by Molmil](/molmil-images/mine/3r0t) | Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-5279 | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, ... | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | Deposit date: | 2011-03-09 | Release date: | 2011-12-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer. Biochemistry, 50, 2011
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8AYH
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1QNJ
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![BU of 1qnj by Molmil](/molmil-images/mine/1qnj) | THE STRUCTURE OF NATIVE PORCINE PANCREATIC ELASTASE AT ATOMIC RESOLUTION (1.1 A) | Descriptor: | ELASTASE, SODIUM ION, SULFATE ION | Authors: | Wurtele, M, Hahn, M, Hilpert, K, Hohne, W. | Deposit date: | 1999-10-15 | Release date: | 2000-03-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Atomic Resolution Structure of Native Porcine Pancreatic Elastase at 1.1 A Acta Crystallogr.,Sect.D, 56, 2000
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7OFH
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5FBE
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![BU of 5fbe by Molmil](/molmil-images/mine/5fbe) | COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2 | Descriptor: | Complement factor D, GLYCEROL, methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate | Authors: | Ostermann, N, Zink, F. | Deposit date: | 2015-12-14 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol., 12, 2016
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5FBI
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![BU of 5fbi by Molmil](/molmil-images/mine/5fbi) | COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3b | Descriptor: | 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid, Complement factor D, GLYCEROL | Authors: | Ostermann, N, Zink, F. | Deposit date: | 2015-12-14 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol., 12, 2016
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