5LIT
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![BU of 5lit by Molmil](/molmil-images/mine/5lit) | Structure of the DNA duplex d(AAATTT)2 with the potential antiparasitic drug 6XV at 1.25 A resolution | Descriptor: | 4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride, DNA (5'-D(*AP*AP*AP*TP*TP*T)-3'), MAGNESIUM ION | Authors: | Millan, C.R, Dardonville, C, de Koning, H.P, Saperas, N, Lourdes Campos, J. | Deposit date: | 2016-07-15 | Release date: | 2017-06-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Functional and structural analysis of AT-specific minor groove binders that disrupt DNA-protein interactions and cause disintegration of the Trypanosoma brucei kinetoplast. Nucleic Acids Res., 45, 2017
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6JKZ
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![BU of 6jkz by Molmil](/molmil-images/mine/6jkz) | Crystal structure of VvPlpA from Vibrio vulnificus | Descriptor: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, CHLORIDE ION, Thermolabile hemolysin | Authors: | Ma, Q, Wan, Y, Liu, C. | Deposit date: | 2019-03-03 | Release date: | 2019-05-15 | Last modified: | 2019-08-14 | Method: | X-RAY DIFFRACTION (1.397 Å) | Cite: | Structural analysis of aVibriophospholipase reveals an unusual Ser-His-chloride catalytic triad. J.Biol.Chem., 294, 2019
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7JUO
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![BU of 7juo by Molmil](/molmil-images/mine/7juo) | CBP bromodomain complexed with YF2-23 | Descriptor: | CREB-binding protein, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide | Authors: | Ratia, K.M, Xiong, R, Principe, D, Li, Y, Huang, F, Rana, A, Thatcher, G. | Deposit date: | 2020-08-20 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | XP-524 is a dual-BET/EP300 inhibitor that represses oncogenic KRAS and potentiates immune checkpoint inhibition in pancreatic cancer. Proc.Natl.Acad.Sci.USA, 119, 2022
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7MPB
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![BU of 7mpb by Molmil](/molmil-images/mine/7mpb) | SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate | Descriptor: | 3C-like proteinase, ASCORBIC ACID, TRIFLUOROETHANOL | Authors: | Pandey, S, Malla, T.N, Stojkovic, E.A, Schmidt, M. | Deposit date: | 2021-05-04 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Vitamin C inhibits SARS coronavirus-2 main protease essential for viral replication Biorxiv, 2021
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13PK
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![BU of 13pk by Molmil](/molmil-images/mine/13pk) | TERNARY COMPLEX OF PHOSPHOGLYCERATE KINASE FROM TRYPANOSOMA BRUCEI | Descriptor: | 3-PHOSPHOGLYCERATE KINASE, 3-PHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Bernstein, B.E, Michels, P.A.M, Hol, W.G.J. | Deposit date: | 1996-11-23 | Release date: | 1997-12-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Synergistic effects of substrate-induced conformational changes in phosphoglycerate kinase activation. Nature, 385, 1997
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1TC2
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![BU of 1tc2 by Molmil](/molmil-images/mine/1tc2) | TERNARY SUBSTRATE COMPLEX OF THE HYPOXANTHINE PHOSPHORIBOSYLTRANSFERASE FROM TRYPANOSOMA CRUZI | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE, MAGNESIUM ION, ... | Authors: | Focia, P.J, Craig III, S.P, Eakin, A.E. | Deposit date: | 1998-11-04 | Release date: | 2000-03-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Approaching the transition state in the crystal structure of a phosphoribosyltransferase. Biochemistry, 37, 1998
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1EPX
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![BU of 1epx by Molmil](/molmil-images/mine/1epx) | CRYSTAL STRUCTURE ANALYSIS OF ALDOLASE FROM L. MEXICANA | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE | Authors: | Chudzik, D.M, Michels, P.A, de Walque, S, Hol, W.G.J. | Deposit date: | 2000-03-29 | Release date: | 2000-07-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of type 2 peroxisomal targeting signals in two trypanosomatid aldolases. J.Mol.Biol., 300, 2000
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8JA2
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6H9X
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![BU of 6h9x by Molmil](/molmil-images/mine/6h9x) | Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with the Intermediate Analog 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, CALCIUM ION, ... | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2018-08-06 | Release date: | 2019-05-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Acylated sulfonamide adenosines as potent inhibitors of the adenylate-forming enzyme superfamily. Eur.J.Med.Chem., 174, 2019
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6FMO
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6HHO
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![BU of 6hho by Molmil](/molmil-images/mine/6hho) | Crystal structure of RIP1 kinase in complex with GSK547 | Descriptor: | 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Thorpe, J.H, Harris, P.A. | Deposit date: | 2018-08-28 | Release date: | 2018-12-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.49 Å) | Cite: | RIP1 Kinase Drives Macrophage-Mediated Adaptive Immune Tolerance in Pancreatic Cancer. Cancer Cell, 34, 2018
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5MS6
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5NLK
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![BU of 5nlk by Molmil](/molmil-images/mine/5nlk) | Crystal structure of CREBBP bromodomain complexd with US13A | Descriptor: | CREB-binding protein, ~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2017-04-04 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple). ACS Cent Sci, 4, 2018
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7XTF
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7XTE
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![BU of 7xte by Molmil](/molmil-images/mine/7xte) | |
4Z6K
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2WZJ
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![BU of 2wzj by Molmil](/molmil-images/mine/2wzj) | Catalytic and UBA domain of kinase MARK2/(Par-1) K82R, T208E double mutant | Descriptor: | SERINE/THREONINE-PROTEIN KINASE MARK2 | Authors: | Panneerselvam, S, Marx, A, Mandelkow, E.-M, Mandelkow, E. | Deposit date: | 2009-11-30 | Release date: | 2009-12-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.786 Å) | Cite: | Structure and Function of Polarity-Inducing Kinase Family Mark/Par-1 within the Branch of Ampk/Snf1-Related Kinases. Faseb J., 24, 2010
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3BMC
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6HQU
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![BU of 6hqu by Molmil](/molmil-images/mine/6hqu) | Humanised RadA mutant HumRadA22 in complex with a recombined BRC repeat 8-2 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Breast cancer type 2 susceptibility, DNA repair and recombination protein RadA, ... | Authors: | Pantelejevs, T, Lindenburg, L, Hyvonen, M, Hollfelder, F. | Deposit date: | 2018-09-25 | Release date: | 2019-10-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Improved RAD51 binders through motif shuffling based on the modularity of BRC repeats. Proc.Natl.Acad.Sci.USA, 118, 2021
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7WXR
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7WXP
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7WXQ
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3B69
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![BU of 3b69 by Molmil](/molmil-images/mine/3b69) | T cruzi Trans-sialidase complex with benzoylated NANA derivative | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid, CHLORIDE ION, ... | Authors: | Buschiazzo, A. | Deposit date: | 2007-10-28 | Release date: | 2008-05-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | A new generation of specific Trypanosoma cruzi trans-sialidase inhibitors. Angew.Chem.Int.Ed.Engl., 47, 2008
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5MS2
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6FLG
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![BU of 6flg by Molmil](/molmil-images/mine/6flg) | |