6CD4
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG046 | Descriptor: | 1,2-ETHANEDIOL, 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | Authors: | Xu, X, Blacklow, S.C. | Deposit date: | 2018-02-08 | Release date: | 2018-08-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. ACS Chem. Biol., 13, 2018
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3MBD
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6CD5
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26 | Descriptor: | 1,2-ETHANEDIOL, 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ... | Authors: | Xu, X, Blacklow, S.C. | Deposit date: | 2018-02-08 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. ACS Chem. Biol., 13, 2018
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6CJ2
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG056 | Descriptor: | 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | Authors: | Xu, X, Blacklow, S.C. | Deposit date: | 2018-02-26 | Release date: | 2019-03-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. Acs Chem.Biol., 13, 2018
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5EIG
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5WFS
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6GDQ
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6G9D
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6G9M
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5XJZ
| Structure of DNA1-Ag complex | Descriptor: | DNA (5'-D(*GP*CP*AP*CP*GP*CP*GP*C)-3'), SILVER ION, SPERMINE | Authors: | Liu, H.H, Gan, J.H. | Deposit date: | 2017-05-04 | Release date: | 2017-12-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | A DNA Structure Containing AgI -Mediated G:G and C:C Base Pairs Angew. Chem. Int. Ed. Engl., 56, 2017
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5WF0
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2YEX
| Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A. | Deposit date: | 2011-03-31 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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2YER
| Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | Descriptor: | 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A, Otterbein, L. | Deposit date: | 2011-03-30 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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5WFK
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8GMC
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | Descriptor: | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2023-03-24 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain. Med.Chem.Res., 2023
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8GMD
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol | Descriptor: | (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol, AP2-associated protein kinase 1, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2023-03-24 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain. Med.Chem.Res., 2023
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6G8X
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3A5U
| Promiscuity and specificity in DNA binding to SSB: Insights from the structure of the Mycobacterium smegmatis SSB-ssDNA complex | Descriptor: | DNA (31-MER), Single-stranded DNA-binding protein | Authors: | Kaushal, P.S, Manjunath, G.P, Sekar, K, Muniyappa, K, Vijayan, M. | Deposit date: | 2009-08-12 | Release date: | 2010-08-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Promiscuity and specificity in DNA binding to SSB: Insights from the structure of the Mycobacterium smegmatis SSB-ssDNA complex. To be Published, 2009
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5WA5
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | Authors: | Xu, X, Blacklow, S.C. | Deposit date: | 2017-06-24 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.172 Å) | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. ACS Chem. Biol., 13, 2018
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6JKM
| Crystal structure of BubR1 kinase domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Lin, L, Ye, S, Huang, Y, Liu, X, Zhang, R, Yao, X. | Deposit date: | 2019-03-01 | Release date: | 2019-06-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | BubR1 phosphorylates CENP-E as a switch enabling the transition from lateral association to end-on capture of spindle microtubules. Cell Res., 29, 2019
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1XWN
| solution structure of cyclophilin like 1(PPIL1) and insights into its interaction with SKIP | Descriptor: | Peptidyl-prolyl cis-trans isomerase like 1 | Authors: | Xu, C, Xu, Y, Tang, Y, Wu, J, Shi, Y, Huang, Q, Zhang, Q. | Deposit date: | 2004-11-01 | Release date: | 2005-10-18 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution structure of human peptidyl prolyl isomerase like protein 1 and insights into its interaction with SKIP J.Biol.Chem., 281, 2006
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4GFG
| Crystal structure of spleen tyrosine kinase complexed with r9021 | Descriptor: | 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide, Tyrosine-protein kinase SYK | Authors: | Lukacs, C, Slade, M. | Deposit date: | 2012-08-03 | Release date: | 2013-08-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A specific SYK inhibitor blocks B Cell Receptor, Fc Receptor, and Toll-like Receptor 9 pathways for the treatment of inflammatory diseases. To be Published
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5UL5
| Crystal structure of RPE65 in complex with MB-004 and palmitate | Descriptor: | (1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, FE (II) ION, ... | Authors: | Kiser, P.D, Palczewski, K. | Deposit date: | 2017-01-24 | Release date: | 2017-05-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Rational Tuning of Visual Cycle Modulator Pharmacodynamics. J. Pharmacol. Exp. Ther., 362, 2017
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6V6M
| Crystal structure of an inactive state of GMPPNP-bound RhoA | Descriptor: | 1,4-DIETHYLENE DIOXIDE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Lin, Y, Zheng, Y. | Deposit date: | 2019-12-05 | Release date: | 2020-12-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Structure of an inactive conformation of GTP-bound RhoA GTPase. Structure, 29, 2021
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5ULG
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