5EI2
 
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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5KZI
 | | Crystal structure of human Pim-1 kinase in complex with an imidazopyridazine inhibitor. | | Descriptor: | Serine/threonine-protein kinase pim-1, ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine | | Authors: | Mohr, C. | | Deposit date: | 2016-07-25 | | Release date: | 2016-11-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
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6DWO
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3MWS
 | | Crystal Structure of Group N HIV-1 Protease | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, HIV-1 Protease | | Authors: | Sayer, J.M, Agniswamy, J, Weber, I.T, Louis, J.M. | | Deposit date: | 2010-05-06 | | Release date: | 2011-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Autocatalytic maturation, physical/chemical properties, and crystal structure of group N HIV-1 protease: relevance to drug resistance.
Protein Sci., 19, 2010
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6G1J
 | | Phosphotriesterase PTE_C23M_1 | | Descriptor: | 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, GLYCEROL, ... | | Authors: | Dym, O, Aggarwal, N, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Leader, H, Ashani, Y, Goldsmith, M, Greisen, P, Tawfik, D, Sussman, L.J. | | Deposit date: | 2018-03-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Phosphotriesterase
PTE_C23M_1
To Be Published
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4NZ6
 | | Steroid receptor RNA Activator (SRA) modification by the human Pseudouridine Synthase 1 (hPus1p): RNA binding, activity, and atomic model | | Descriptor: | 1,2-ETHANEDIOL, D-GLUTAMIC ACID, D-LYSINE, ... | | Authors: | Huet, T, Thore, S. | | Deposit date: | 2013-12-11 | | Release date: | 2014-05-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Steroid Receptor RNA Activator (SRA) Modification by the Human Pseudouridine Synthase 1 (hPus1p): RNA Binding, Activity, and Atomic Model
Plos One, 9, 2014
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6B3T
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with a 1,2,4-triazino[5,6b]indole-3-thioether inhibitor analogue 39b | | Descriptor: | 8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole, COENZYME A, N-acetyltransferase Eis, ... | | Authors: | Gajadeera, C.S, Hou, C, Garneau-Tsodikova, S, Ngo, H.X, Tsodikov, O.V. | | Deposit date: | 2017-09-24 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Potent 1,2,4-Triazino[5,6 b]indole-3-thioether Inhibitors of the Kanamycin Resistance Enzyme Eis from Mycobacterium tuberculosis.
ACS Infect Dis, 4, 2018
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292D
 | | INTERACTION BETWEEN THE LEFT-HANDED Z-DNA AND POLYAMINE:THE CRYSTAL STRUCTURE OF THE D(CG)3 AND N-(2-AMINOETHYL)-1,4-DIAMINOBUTANE COMPLEX | | Descriptor: | 1-(AMINOETHYL)AMINO-4-AMINOBUTANE, DNA (5'-D(*CP*GP*CP*GP*CP*G)-3'), MAGNESIUM ION, ... | | Authors: | Ohishi, H, Kunisawa, S, Van Der Marel, G, Van Boom, J.H, Rich, A, Wang, A.H.-J, Tomita, K, Hakoshima, T. | | Deposit date: | 1991-10-09 | | Release date: | 1996-12-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Interaction between the left-handed Z-DNA and polyamine. The crystal structure of the d(CG)3 and N-(2-aminoethyl)-1,4-diamino-butane complex.
FEBS Lett., 284, 1991
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5M7M
 | | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | | Descriptor: | CHLORIDE ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, IODIDE ION, ... | | Authors: | Wolhkoning, A, Fleury, D, Leonard, P, Triballeau, N, Mollat, P, Vercheval, L. | | Deposit date: | 2016-10-28 | | Release date: | 2017-08-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery, Structure-Activity Relationship, and Binding Mode of an Imidazo[1,2-a]pyridine Series of Autotaxin Inhibitors.
J. Med. Chem., 60, 2017
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6DV4
 | | HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities as the P2 ligand | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-06-22 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Eur J Med Chem, 160, 2018
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5MHP
 | | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | | Descriptor: | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Fleury, D, Mueller, I, Lamers, M, Triballeau, N, Mollat, P, Vercheval, L. | | Deposit date: | 2016-11-25 | | Release date: | 2017-08-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis.
J. Med. Chem., 60, 2017
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6DJ7
 | | HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand) | | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | | Deposit date: | 2018-05-24 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
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1JVS
 | | Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase; a target enzyme for antimalarial drugs | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION | | Authors: | Yajima, S, Nonaka, T, Kuzuyama, T, Seto, H, Ohsawa, K. | | Deposit date: | 2001-08-31 | | Release date: | 2002-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase complexed with cofactors: implications of a flexible loop movement upon substrate binding.
J.Biochem., 131, 2002
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5TKL
 | | Crystal structure of FBP aldolase from Toxoplasma gondii, condensation intermediate | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, 1,6-di-O-phosphono-D-fructose, Fructose-bisphosphate aldolase, ... | | Authors: | Heron, P.W, Sygusch, J. | | Deposit date: | 2016-10-06 | | Release date: | 2017-10-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.751 Å) | | Cite: | Isomer activation controls stereospecificity of class I fructose-1,6-bisphosphate aldolases.
J. Biol. Chem., 292, 2017
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7TD4
 | | Sphingosine-1-phosphate receptor 1-Gi complex bound to Siponimod | | Descriptor: | 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Liu, S, Paknejad, N, Zhu, L, Kihara, Y, Ray, D, Chun, J, Liu, W, Hite, R.K, Huang, X.Y. | | Deposit date: | 2021-12-30 | | Release date: | 2022-02-09 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Differential activation mechanisms of lipid GPCRs by lysophosphatidic acid and sphingosine 1-phosphate.
Nat Commun, 13, 2022
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3WAR
 | | Crystal structure of human CK2a | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, NICOTINIC ACID | | Authors: | Kinoshita, T, Nakaniwa, T, Sekiguchi, Y, Sogabe, Y, Sakurai, A, Nakamura, S, Nakanishi, I. | | Deposit date: | 2013-05-07 | | Release date: | 2013-10-30 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Crystal structure of human CK2 alpha at 1.06 angstrom resolution
J.SYNCHROTRON RADIAT., 20, 2013
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6DV0
 | | HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand | | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-06-22 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Eur J Med Chem, 160, 2018
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5TKC
 | | Crystal structure of FBP aldolase from Toxoplasma gondii, ternary complex | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase, GLYCERALDEHYDE-3-PHOSPHATE, ... | | Authors: | Heron, P.W, Sygusch, J. | | Deposit date: | 2016-10-06 | | Release date: | 2017-10-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.779 Å) | | Cite: | Isomer activation controls stereospecificity of class I fructose-1,6-bisphosphate aldolases.
J. Biol. Chem., 292, 2017
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7LRF
 | | Netrin-1 in complex with SOS | | Descriptor: | 1,2-ETHANEDIOL, 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Gupta, M, McDougall, M, Torres, A.M, Stetefeld, J. | | Deposit date: | 2021-02-16 | | Release date: | 2022-02-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | The dynamic nature of netrin-1 and the structural basis for glycosaminoglycan fragment-induced filament formation.
Nat Commun, 14, 2023
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3KTC
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5JWS
 | | T4 Lysozyme L99A with 1-Hydro-2-ethyl-1,2-azaborine Bound | | Descriptor: | 2-ethyl-1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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5DGU
 | | Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A | | Descriptor: | (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Agniswamy, J, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2015-08-28 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Org.Biomol.Chem., 13, 2015
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5G08
 | | Crystal structure of Drosophila NCS-1 bound to chlorpromazine | | Descriptor: | 1,2-ETHANEDIOL, 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, CALCIUM ION, ... | | Authors: | Chaves-Sanjuan, A, Infantes, L, Sanchez-Barrena, M.J. | | Deposit date: | 2016-03-17 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7XYH
 | | Crystal structure of CK2a2 complexed with AG1112 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile, Casein kinase II subunit alpha' | | Authors: | Ikeda, A, Kinoshita, T, Tsuyuguchi, M. | | Deposit date: | 2022-06-01 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Bivalent binding mode of an amino-pyrazole inhibitor indicates the potentials for CK2 alpha 1-selective inhibitors.
Biochem.Biophys.Res.Commun., 630, 2022
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5HX6
 | | Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one | | Descriptor: | 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Campobasso, N, Ward, P. | | Deposit date: | 2016-01-29 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors.
J.Med.Chem., 59, 2016
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