3MVS
 
 | | Structure of the N-terminus of Cadherin 23 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cadherin-23 | | Authors: | Clark, P, Joseph, J.S, Kolatkar, A.R. | | Deposit date: | 2010-05-04 | | Release date: | 2010-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure of the N terminus of cadherin 23 reveals a new adhesion mechanism for a subset of cadherin superfamily members.
Proc.Natl.Acad.Sci.USA, 107, 2010
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6H9I
 | | Csf5, CRISPR-Cas type IV Cas6 crRNA endonuclease | | Descriptor: | Csf5, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Pausch, P, Bange, G. | | Deposit date: | 2018-08-04 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Type IV CRISPR RNA processing and effector complex formation in Aromatoleum aromaticum.
Nat Microbiol, 4, 2019
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6NWS
 | | RORgamma Ligand Binding Domain | | Descriptor: | 2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide, Nuclear receptor ROR-gamma | | Authors: | Strutzenberg, T.S, Park, H.J, Griffin, P.R. | | Deposit date: | 2019-02-07 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Elife, 8, 2019
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7RS7
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | | Descriptor: | (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7KDH
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6HDF
 | | D170N variant of beta-phosphoglucomutase from Lactococcus lactis in an open conformer to 1.4 A. | | Descriptor: | 1,2-ETHANEDIOL, Beta-phosphoglucomutase, SODIUM ION | | Authors: | Wood, H.P, Robertson, A.J, Bisson, C, Waltho, J.P. | | Deposit date: | 2018-08-17 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Transition state of phospho-enzyme hydrolysis in beta-phosphoglucomutase.
To Be Published
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7C8F
 | | Structure of alginate lyase AlyC3 in complex with dimannuronate(2M) | | Descriptor: | H127A/Y244A mutant of alginate lyase AlyC3 in complex with dimannuronate, MALONATE ION, beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid | | Authors: | Zhang, Y.Z, Xu, F, Chen, X.L, Wang, P. | | Deposit date: | 2020-05-30 | | Release date: | 2020-10-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.461 Å) | | Cite: | Structural and molecular basis for the substrate positioning mechanism of a new PL7 subfamily alginate lyase from the arctic.
J.Biol.Chem., 295, 2020
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4DPG
 | | Crystal Structure of Human LysRS: P38/AIMP2 Complex I | | Descriptor: | ALANINE, Aminoacyl tRNA synthase complex-interacting multifunctional protein 2, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Fang, P, Wang, J, Bennett, S.P, Guo, M. | | Deposit date: | 2012-02-13 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.844 Å) | | Cite: | Structural Switch of Lysyl-tRNA Synthetase between Translation and Transcription.
Mol.Cell, 49, 2013
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3JA6
 | | Cryo-electron Tomography and All-atom Molecular Dynamics Simulations Reveal a Novel Kinase Conformational Switch in Bacterial Chemotaxis Signaling | | Descriptor: | Chemotaxis protein CheA, Chemotaxis protein CheW, Methyl-accepting chemotaxis protein 2 | | Authors: | Cassidy, C.K, Himes, B.A, Alvarez, F.J, Ma, J, Zhao, G, Perilla, J.R, Schulten, K, Zhang, P. | | Deposit date: | 2015-04-21 | | Release date: | 2015-12-09 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (12.7 Å) | | Cite: | CryoEM and computer simulations reveal a novel kinase conformational switch in bacterial chemotaxis signaling.
Elife, 4, 2015
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6NBS
 | | WT ERK2 with compound 2507-8 | | Descriptor: | (5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine, GLYCEROL, Mitogen-activated protein kinase 1, ... | | Authors: | Sammons, R.M, Perry, N.A, Cho, E.J, Kaoud, T.S, Zamora-Olivares, D.P, Piserchio, A, Houghten, R.A, Giulianotti, M, Li, Y, Debevec, G, Gurevich, V.V, Ghose, R, Iverson, T.M, Dalby, K.N. | | Deposit date: | 2018-12-10 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Novel Class of Common Docking Domain Inhibitors That Prevent ERK2 Activation and Substrate Phosphorylation.
Acs Chem.Biol., 14, 2019
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3K41
 | | Crystal structure of sCD-MPR mutant E19Q/K137M bound to Man-6-P | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-O-phosphono-beta-D-mannopyranose, Cation-dependent mannose-6-phosphate receptor, ... | | Authors: | Olson, L.J, Sun, G, Bohnsack, R.N, Peterson, F.C, Dahms, N.M, Kim, J.J.P. | | Deposit date: | 2009-10-05 | | Release date: | 2009-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Intermonomer interactions are essential for lysosomal enzyme binding by the cation-dependent mannose 6-phosphate receptor.
Biochemistry, 49, 2010
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3B9R
 | | SERCA Ca2+-ATPase E2 aluminium fluoride complex without thapsigargin | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, POTASSIUM ION, ... | | Authors: | Olesen, C, Picard, M, Winther, A.M.L, Morth, J.P, Moller, J.V, Nissen, P. | | Deposit date: | 2007-11-06 | | Release date: | 2007-12-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The structural basis of calcium transport by the calcium pump
Nature, 450, 2007
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2WF4
 | | Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide | | Descriptor: | BETA-SECRETASE 1, N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE | | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-12 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Second Generation of Bace-1 Inhibitors Part 3: Towards Non Hydroxyethylamine Transition State Mimetics.
Bioorg.Med.Chem.Lett., 19, 2009
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2HA7
 | | Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with butyrylthiocholine | | Descriptor: | 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM, 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Radic, Z, Sulzenbacher, G, Kim, E, Taylor, P, Marchot, P. | | Deposit date: | 2006-06-12 | | Release date: | 2006-07-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Substrate and product trafficking through the active center gorge of acetylcholinesterase analyzed by crystallography and equilibrium binding
J.Biol.Chem., 281, 2006
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7RBR
 | | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with a Lys48-linked di-ubiquitin | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Papain-like protease, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Lanham, B.T, Wydorski, P, Fushman, D, Joachimiak, L, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-07-06 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Dual domain recognition determines SARS-CoV-2 PLpro selectivity for human ISG15 and K48-linked di-ubiquitin.
Nat Commun, 14, 2023
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3MK3
 | | Crystal structure of Lumazine synthase from Salmonella typhimurium LT2 | | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase, SULFATE ION | | Authors: | Kumar, P, Singh, M, Karthikeyan, S. | | Deposit date: | 2010-04-14 | | Release date: | 2011-02-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.569 Å) | | Cite: | Crystal structure analysis of icosahedral lumazine synthase from Salmonella typhimurium, an antibacterial drug target.
Acta Crystallogr.,Sect.D, 67, 2011
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1KP7
 | | Conserved RNA Structure within the HCV IRES eIF3 Binding Site | | Descriptor: | Hepatitis C Virus Internal Ribosome Entry Site Fragment | | Authors: | Gallego, J, Klinck, R, Collier, A.J, Cole, P.T, Harris, S.J, Harrison, G.P, Aboul-ela, F, Walker, S, Varani, G. | | Deposit date: | 2001-12-29 | | Release date: | 2002-04-10 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | A conserved RNA structure within the HCV IRES eIF3-binding site.
Nat.Struct.Biol., 9, 2002
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4A5W
 | | Crystal structure of C5b6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, COMPLEMENT C5, ... | | Authors: | Hadders, M.A, Bubeck, D, Forneris, F, Pangburn, M, Llorca, O, Lea, S.M, Gros, P. | | Deposit date: | 2011-10-28 | | Release date: | 2012-03-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Assembly and Regulation of the Membrane Attack Complex Based on Structures of C5B6 and Sc5B9.
Cell Rep., 1, 2012
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3QV4
 | | Crystal structure of the complex of peptidoglycan recognition protein (PGRP-S) with dipeptide L-ALA D-GLU at 2.7 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALANINE, ... | | Authors: | Shukla, P.K, Sharma, P, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2011-02-25 | | Release date: | 2011-03-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of the complex of peptidoglycan recognition protein (PGRP-S) with dipeptide L-ALA D-GLU at 2.7 A resolution
To be Published
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7AKE
 | | Structure of DYRK1A in complex with compound 58 | | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-30 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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4APP
 | | Crystal Structure of the Human p21-Activated Kinase 4 in Complex with (S)-N-(5-(3-benzyl-1-methylpiperazine-4-carbonyl)-6,6-dimethyl-1,4,5, 6-tetrahydropyrrolo(3,4-c)pyrazol-3-yl)-3-phenoxybenzamide | | Descriptor: | GLYCEROL, N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide, SERINE/THREONINE-PROTEIN KINASE PAK 4 | | Authors: | Knighton, D.D, Deng, Y.L, Wang, C, Guo, C, McAlpine, I, Zhang, J, Kephart, S, Johnson, M.C, Li, H, Bouzida, D, Yang, A, Dong, L, Marakovits, J, Tikhe, J, Richardson, P, Guo, L.C, Kania, R, Edwards, M.P, Kraynov, E, Christensen, J, Piraino, J, Lee, J, Dagostino, E, Del-Carmen, C, Smeal, T, Murray, B.W. | | Deposit date: | 2012-04-04 | | Release date: | 2012-06-06 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Pyrroloaminopyrazoles as Novel Pak Inhibitors.
J.Med.Chem., 55, 2012
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2WF1
 | | Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide | | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | | Authors: | Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-19 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
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7AJ4
 | | Structure of DYRK1A in complex with compound 5 | | Descriptor: | 4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKH
 | | Structure of DYRK2 in complex with compound 58 | | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-10-01 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AKB
 | | Structure of DYRK1A in complex with compound 56 | | Descriptor: | 4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-30 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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