5UIQ
 
 | | Crystal structure of IRAK4 in complex with compound 9 | | Descriptor: | 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2017-07-26 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIU
 | | Crystal structure of IRAK4 in complex with compound 30 | | Descriptor: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2017-07-26 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIR
 | | Crystal structure of IRAK4 in complex with compound 11 | | Descriptor: | 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2017-07-26 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UIT
 | | Crystal structure of IRAK4 in complex with compound 14 | | Descriptor: | 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2017-07-26 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UZU
 | | Immune evasion by a Staphylococcal Peroxidase Inhibitor that blocks myeloperoxidase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | de Jong, N, Geisbrecht, B.V, van Strijp, J, Haas, P, Nijland, R, Ramyar, K, Fevre, C, Guerra, F, Voyich-Kane, J, van Kessel, C, Garcia, B. | | Deposit date: | 2017-02-27 | | Release date: | 2017-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.403 Å) | | Cite: | Immune evasion by a staphylococcal inhibitor of myeloperoxidase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8ORC
 | | Mus Musculus Acetylcholinesterase in complex with AL237 | | Descriptor: | 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Ekstrom, F.E, Linusson, A. | | Deposit date: | 2023-04-13 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Enzyme Dynamics Determine Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes
To Be Published
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4LM3
 | | Crystal structure of PDE10A2 with fragment ZT464 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone, NICKEL (II) ION, ... | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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4LM1
 | | Crystal structure of PDE10A2 with fragment ZT450 | | Descriptor: | 5-nitroquinoline, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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4LLX
 | | Crystal structure of PDE10A2 with fragment ZT434 | | Descriptor: | 4,6-dimethylpyrimidin-2-amine, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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4LM2
 | | Crystal structure of PDE10A2 with fragment ZT462 | | Descriptor: | 2,3-dihydro-1,4-benzodioxin-6-ylmethanol, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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4LLJ
 | | Crystal structure of PDE10A2 with fragment ZT214 | | Descriptor: | 2H-isoindole-1,3-diamine, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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4LM0
 | | Crystal structure of PDE10A2 with fragment ZT448 | | Descriptor: | 5-NITROINDAZOLE, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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4LLK
 | | Crystal structure of PDE10A2 with fragment ZT217 | | Descriptor: | 2-methylquinazolin-4(3H)-one, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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3LM5
 | | Crystal Structure of human Serine/Threonine Kinase 17B (STK17B) in complex with Quercetin | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, Serine/threonine-protein kinase 17B | | Authors: | Ugochukwu, E, Soundararajan, M, Rellos, P, Fedorov, O, Phillips, C, Wang, J, Hapka, E, Filippakopoulos, P, Chaikuad, A, Pike, A.C.W, Carpenter, L, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-01-29 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
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2N4P
 | | Solution structure of the n-terminal domain of tdp-43 | | Descriptor: | TAR DNA-binding protein 43 | | Authors: | Mompean, M, Romano, V, Pantoja-Uceda, D, Stuani, C, Baralle, F, Buratti, E, Laurents, D.V. | | Deposit date: | 2015-06-26 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The TDP-43 N-terminal domain structure at high resolution.
Febs J., 283, 2016
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2P3K
 | | Crystal structure of Rhesus rotavirus VP8* at 100K | | Descriptor: | 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid, GLYCEROL, SULFATE ION, ... | | Authors: | Blanchard, H. | | Deposit date: | 2007-03-09 | | Release date: | 2008-03-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Effects on sialic acid recognition of amino acid mutations in the carbohydrate-binding cleft of the rotavirus spike protein
Glycobiology, 19, 2009
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2P3J
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2P3I
 | | Crystal structure of Rhesus Rotavirus VP8* at 295K | | Descriptor: | 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid, SULFATE ION, VP4 | | Authors: | Blanchard, H. | | Deposit date: | 2007-03-09 | | Release date: | 2008-03-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Effects on sialic acid recognition of amino acid mutations in the carbohydrate-binding cleft of the rotavirus spike protein
Glycobiology, 19, 2009
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1I2Y
 | | 1.66 A STRUCTURE OF A-DUPLEX WITH BULGED ADENOSINE, SPERMINE FORM | | Descriptor: | DNA/RNA (5'-R(*GP*CP*G)-D(P*AP*TP*AP*T)-R(P*AP*CP*GP*U)-3'), SPERMINE | | Authors: | Tereshko, V, Wallace, S, Usman, N, Wincott, F, Egli, M. | | Deposit date: | 2001-02-12 | | Release date: | 2001-04-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | X-ray crystallographic observation of "in-line" and "adjacent" conformations in a bulged self-cleaving RNA/DNA hybrid.
RNA, 7, 2001
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1I2X
 | | 2.4 A STRUCTURE OF A-DUPLEX WITH BULGED ADENOSINE, SPERMIDINE FORM | | Descriptor: | DNA/RNA (5'-R(*GP*CP*G)-D(P*AP*TP*AP*T)-R(P*AP*CP*GP*U)-3'), SPERMIDINE | | Authors: | Tereshko, V, Wallace, S, Usman, N, Wincott, F, Egli, M. | | Deposit date: | 2001-02-12 | | Release date: | 2001-04-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray crystallographic observation of "in-line" and "adjacent" conformations in a bulged self-cleaving RNA/DNA hybrid.
RNA, 7, 2001
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3GES
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3GER
 | | Guanine riboswitch bound to 6-chloroguanine | | Descriptor: | 6-chloroguanine, ACETATE ION, COBALT HEXAMMINE(III), ... | | Authors: | Gilbert, S.D, Batey, R.T. | | Deposit date: | 2009-02-25 | | Release date: | 2009-06-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Adaptive ligand binding by the purine riboswitch in the recognition of Guanine and adenine analogs
Structure, 17, 2009
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3GAO
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1RWS
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3I1C
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