6O95
 
 | | Structure of the IRAK4 kinase domain with compound 41 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION | | Authors: | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | | Deposit date: | 2019-03-13 | | Release date: | 2019-05-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
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1U48
 | | Extension of a cytosine-8-oxoguanine base pair | | Descriptor: | DNA polymerase I, DNA primer strand, DNA template strand with 8-oxoguanine, ... | | Authors: | Hsu, G.W, Ober, M, Carell, T, Beese, L.S. | | Deposit date: | 2004-07-23 | | Release date: | 2004-09-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Error-prone replication of oxidatively damaged DNA by a high-fidelity DNA polymerase.
Nature, 431, 2004
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1U4B
 | | Extension of an adenine-8oxoguanine mismatch | | Descriptor: | DNA polymerase I, DNA primer strand, DNA template strand with 8-oxoguanine, ... | | Authors: | Hsu, G.W, Ober, M, Carell, T, Beese, L.S. | | Deposit date: | 2004-07-23 | | Release date: | 2004-09-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Error-prone replication of oxidatively damaged DNA by a high-fidelity DNA polymerase.
Nature, 431, 2004
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1U47
 | | cytosine-8-Oxoguanine base pair at the polymerase active site | | Descriptor: | DNA polymerase I, DNA primer strand, DNA template strand with 8-oxoguanine, ... | | Authors: | Hsu, G.W, Ober, M, Carell, T, Beese, L.S. | | Deposit date: | 2004-07-23 | | Release date: | 2004-09-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Error-prone replication of oxidatively damaged DNA by a high-fidelity DNA polymerase.
Nature, 431, 2004
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4WQP
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6BQA
 | | BRD9 bromodomain in complex with 3-(6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | | Authors: | Murray, J.M, Tang, Y. | | Deposit date: | 2017-11-27 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.031 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BL3
 | | Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate | | Descriptor: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | | Deposit date: | 2017-11-09 | | Release date: | 2018-11-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.217 Å) | | Cite: | Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site.
J.Biol.Chem., 294, 2019
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6CN5
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6CN6
 | | RORC2 LBD complexed with compound 34 | | Descriptor: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide, Nuclear receptor ROR-gamma | | Authors: | Kauppi, B, Vajdos, F. | | Deposit date: | 2018-03-07 | | Release date: | 2018-09-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
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5KTX
 | | CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, CREB-binding protein, ... | | Authors: | Murray, J.M, Noland, C. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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5KTW
 | | CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide) | | Descriptor: | 1,2-ETHANEDIOL, 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide, CREB-binding protein | | Authors: | Murray, J.M, Boenig, G. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.087 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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5KTU
 | | Crystal structure of the bromodomain of human CREBBP bound to pyrazolopiperidine scaffold | | Descriptor: | 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone, CREB-binding protein, DIMETHYL SULFOXIDE | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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3B8Z
 | | High Resolution Crystal Structure of the Catalytic Domain of ADAMTS-5 (Aggrecanase-2) | | Descriptor: | CALCIUM ION, N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide, ZINC ION, ... | | Authors: | Shieh, H.-S, Williams, J.M, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | | Deposit date: | 2007-11-02 | | Release date: | 2007-12-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | High resolution crystal structure of the catalytic domain of ADAMTS-5 (aggrecanase-2).
J.Biol.Chem., 283, 2008
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5KU3
 | | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | | Authors: | Murray, J.M, Huang, W. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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4EC0
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | Descriptor: | 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | | Deposit date: | 2012-03-26 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
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4EE0
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | Descriptor: | 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, Hematopoietic prostaglandin D synthase, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE, ... | | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | | Deposit date: | 2012-03-28 | | Release date: | 2012-07-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
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4EDZ
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | Descriptor: | 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | | Deposit date: | 2012-03-27 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
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1NJZ
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1NK9
 | | A BACILLUS DNA POLYMERASE I PRODUCT COMPLEX BOUND TO A GUANINE-THYMINE MISMATCH AFTER TWO ROUNDS OF PRIMER EXTENSION, FOLLOWING INCORPORATION OF DCTP AND DGTP. | | Descriptor: | DNA POLYMERASE I, DNA PRIMER STRAND, DNA TEMPLATE STRAND, ... | | Authors: | Johnson, S.J, Beese, L.S. | | Deposit date: | 2003-01-02 | | Release date: | 2004-03-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of mismatch replication errors observed in a DNA polymerase.
Cell(Cambridge,Mass.), 116, 2004
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1NK0
 | | ADENINE-GUANINE MISMATCH AT THE POLYMERASE ACTIVE SITE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA POLYMERASE I, DNA PRIMER STRAND, ... | | Authors: | Johnson, S.J, Beese, L.S. | | Deposit date: | 2003-01-02 | | Release date: | 2004-03-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of mismatch replication errors observed in a DNA polymerase.
Cell(Cambridge,Mass.), 116, 2004
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1NJW
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1NK5
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1NJY
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1NKC
 | | A BACILLUS DNA POLYMERASE I PRODUCT COMPLEX BOUND TO A GUANINE-THYMINE MISMATCH AFTER FIVE ROUNDS OF PRIMER EXTENSION, FOLLOWING INCORPORATION OF DCTP, DGTP, DTTP, AND DATP. | | Descriptor: | DNA POLYMERASE I, DNA PRIMER STRAND, DNA TEMPLATE STRAND, ... | | Authors: | Johnson, S.J, Beese, L.S. | | Deposit date: | 2003-01-02 | | Release date: | 2004-03-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of mismatch replication errors observed in a DNA polymerase.
Cell(Cambridge,Mass.), 116, 2004
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1NJX
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