6QCF
 
 | | Ovine respiratory complex I FRC open class 6 | | Descriptor: | Acyl carrier protein, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Letts, J.A, Sazanov, L.A. | | Deposit date: | 2018-12-27 | | Release date: | 2019-08-21 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk.
Mol.Cell, 75, 2019
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3OSI
 | | Crystal structure of PPARgamma ligand binding domain in complex with tetrachloro-bisphenol A (TCBPA) | | Descriptor: | 4,4'-propane-2,2-diylbis(2,6-dichlorophenol), Peroxisome proliferator-activated receptor gamma, S-1,2-PROPANEDIOL | | Authors: | le Maire, A, Bourguet, W. | | Deposit date: | 2010-09-09 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Peroxisome proliferator-activated receptor Gamma is a target for halogenated analogs of bisphenol A.
Environ.Health Perspect., 119, 2011
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5VBQ
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain testis-specific protein, ... | | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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3KDP
 | | Crystal structure of the sodium-potassium pump | | Descriptor: | CHOLESTEROL, MAGNESIUM ION, Na+/K+ ATPase gamma subunit transcript variant a, ... | | Authors: | Morth, J.P, Pedersen, B.P, Nissen, P. | | Deposit date: | 2009-10-23 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of the sodium-potassium pump.
Nature, 450, 2007
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3OZO
 | | Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with NGT | | Descriptor: | 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, N-acetylglucosaminidase | | Authors: | Zhang, H, Liu, T, Liu, F, Shen, X, Yang, Q. | | Deposit date: | 2010-09-27 | | Release date: | 2011-09-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with NGT
To be Published
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4L0L
 | | Crystal structure of P.aeruginosa PBP3 in complex with compound 4 | | Descriptor: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid, Penicillin-binding protein 3 | | Authors: | Han, S, Marr, E.S. | | Deposit date: | 2013-05-31 | | Release date: | 2013-08-21 | | Last modified: | 2014-01-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyridone-conjugated monobactam antibiotics with gram-negative activity.
J.Med.Chem., 56, 2013
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4EK1
 | | Crystal Structure of Electron-Spin Labeled Cytochrome P450cam | | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | | Authors: | Lee, Y.-T, Goodin, D.B. | | Deposit date: | 2012-04-08 | | Release date: | 2012-07-25 | | Last modified: | 2012-08-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Double electron-electron resonance shows cytochrome P450cam undergoes a conformational change in solution upon binding substrate.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3OY1
 | | Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties | | Descriptor: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Mitogen-activated protein kinase 10 | | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Truong, A, Neitz, J, Hom, R.K, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Quincy, D, Pan, H, Yao, N. | | Deposit date: | 2010-09-22 | | Release date: | 2011-08-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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6C6K
 | | Structural basis for preferential recognition of cap 0 RNA by a human IFIT1-IFIT3 protein complex | | Descriptor: | Interferon-induced protein with tetratricopeptide repeats 1, Interferon-induced protein with tetratricopeptide repeats 3, MAGNESIUM ION, ... | | Authors: | Amarasinghe, G.K, Leung, D.W, Johnson, B, Xu, W. | | Deposit date: | 2018-01-18 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Human IFIT3 Modulates IFIT1 RNA Binding Specificity and Protein Stability.
Immunity, 48, 2018
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4LOI
 | | Crystal structure of hSTING(H232) in complex with c[G(2',5')pA(2',5')p] | | Descriptor: | 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one, PHOSPHATE ION, Stimulator of interferon genes protein | | Authors: | Gao, P, Patel, D.J. | | Deposit date: | 2013-07-12 | | Release date: | 2013-08-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA.
Cell(Cambridge,Mass.), 154, 2013
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3MJ1
 | | X-ray crystal structure of ITK complexed with inhibitor RO5191614 | | Descriptor: | 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one, Tyrosine-protein kinase ITK/TSK | | Authors: | Kuglstatter, A, Villasenor, A.G. | | Deposit date: | 2010-04-12 | | Release date: | 2010-06-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
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5UER
 | | BRD4_BD2_A-1359930 | | Descriptor: | Bromodomain-containing protein 4, N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-06-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Complex structure of BRD4_BD2_A-1359930
To Be Published
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4DZ7
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3BQ5
 | | Crystal Structure of T. maritima Cobalamin-Independent Methionine Synthase complexed with Zn2+ and Homocysteine (Monoclinic) | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-4-MERCAPTO-BUTYRIC ACID, 5-methyltetrahydropteroyltriglutamate-homocysteine methyltransferase, ... | | Authors: | Pejchal, R, Smith, J.L, Ludwig, M.L. | | Deposit date: | 2007-12-19 | | Release date: | 2008-03-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Metal active site elasticity linked to activation of homocysteine in methionine synthases.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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5VBP
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4, ... | | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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3MDL
 | | X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of cyclooxygenase-2 | | Descriptor: | (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vecchio, A.J, Malkowski, M.G. | | Deposit date: | 2010-03-30 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structural basis of endocannabinoid oxygenation by cyclooxygenase-2.
J.Biol.Chem., 286, 2011
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4P3N
 | | Structural Basis for Full-Spectrum Inhibition of Threonyl-tRNA Synthetase by Borrelidin 1 | | Descriptor: | (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid, Threonine--tRNA ligase, cytoplasmic, ... | | Authors: | Fang, P, Yu, X, Chen, K, Chen, X, Guo, M. | | Deposit date: | 2014-03-09 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for full-spectrum inhibition of translational functions on a tRNA synthetase.
Nat Commun, 6, 2015
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5VD1
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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3M8B
 | | Crystal structure of spin-labeled BtuB V10R1 in the apo state | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MAGNESIUM ION, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, ... | | Authors: | Freed, D.M, Horanyi, P.S, Wiener, M.C, Cafiso, D.S. | | Deposit date: | 2010-03-17 | | Release date: | 2010-09-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Conformational exchange in a membrane transport protein is altered in protein crystals.
Biophys.J., 99, 2010
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5VKZ
 | | Crystal structure of Mdm12 and combinatorial reconstitution of Mdm12/Mmm1 ERMES complexes for structural studies | | Descriptor: | Mitochondrial distribution and morphology protein 12 | | Authors: | Egea, P.F, AhYoung, A.P, Lu, B, Tan, H.R, Cascio, D. | | Deposit date: | 2017-04-24 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Crystal structure of Mdm12 and combinatorial reconstitution of Mdm12/Mmm1 ERMES complexes for structural studies.
Biochem. Biophys. Res. Commun., 488, 2017
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3MJX
 | | Crystal structure of myosin-2 motor domain in complex with ADP-Metavanadate and blebbistatin | | Descriptor: | (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQUINOLIN-4-ONE, ADP METAVANADATE, MAGNESIUM ION, ... | | Authors: | Fedorov, R, Baruch, P, Bauer, S, Manstein, D.J. | | Deposit date: | 2010-04-13 | | Release date: | 2011-04-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The mechanism of pentabromopseudilin inhibition of myosin motor activity.
Nat.Struct.Mol.Biol., 16, 2009
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5VDO
 | | Human cyclic GMP-AMP synthase (cGAS) in complex with 2',2'-cGAMP | | Descriptor: | 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Byrnes, L.J, Hall, J.D. | | Deposit date: | 2017-04-03 | | Release date: | 2017-09-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.218 Å) | | Cite: | The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.
Protein Sci., 26, 2017
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4PJV
 | | Structure of PARP2 catalytic domain bound to inhibitor BMN 673 | | Descriptor: | (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one, GLYCEROL, Poly [ADP-ribose] polymerase 2 | | Authors: | Aoyagi-Scharber, M, Gardberg, A.S, Edwards, T.L. | | Deposit date: | 2014-05-12 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the inhibition of poly(ADP-ribose) polymerases 1 and 2 by BMN 673, a potent inhibitor derived from dihydropyridophthalazinone.
Acta Crystallogr.,Sect.F, 70, 2014
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5VGO
 | | Bruton's tyrosine kinase (BTK) with compound G-744 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one, GLYCEROL, ... | | Authors: | Yu, C, Eigenbrot, C. | | Deposit date: | 2017-04-11 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.621 Å) | | Cite: | Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties.
ACS Med Chem Lett, 8, 2017
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4PNL
 | | Crystal structure of TNKS-2 in complex with DR2313. | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Qiu, W, Lam, R, Romanov, V, Gordon, R, Gebremeskel, S, Vodsedalek, J, Thompson, C, Beletskaya, I, Battaile, K.P, Pai, E.F, Chirgadze, N.Y. | | Deposit date: | 2014-05-23 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Acta Crystallogr.,Sect.D, 70, 2014
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