4UCT
 
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCU
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxyquinoline-2-carboxylic acid, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCS
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCO
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCV
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCR
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxy-2-methylquinoline-6-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4K31
 | | Crystal structure of apramycin bound to the leishmanial rRNA A-site | | Descriptor: | APRAMYCIN, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*GP*UP*UP*CP*CP*GP*GP*AP*AP*AP*AP*GP*UP*CP*GP*C)-3') | | Authors: | Shalev, M, Kondo, J, Adir, N, Baasov, T. | | Deposit date: | 2013-04-10 | | Release date: | 2013-07-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.415 Å) | | Cite: | Identification of the molecular attributes required for aminoglycoside activity against Leishmania.
Proc.Natl.Acad.Sci.USA, 110, 2013
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2LRD
 | | The solution structure of the monomeric Acanthaporin | | Descriptor: | Acanthaporin | | Authors: | Michalek, M, Soennichsen, F.D, Wechselberger, R, Dingley, A.J, Wienk, H, Simanski, M, Herbst, R, Lorenzen, I, Marciano-Cabral, F, Gelhaus, C, Groetzinger, J, Leippe, M. | | Deposit date: | 2012-03-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure and function of a unique pore-forming protein from a pathogenic acanthamoeba.
Nat.Chem.Biol., 9, 2013
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4K32
 | | Crystal structure of geneticin bound to the leishmanial rRNA A-site | | Descriptor: | GENETICIN, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*GP*UP*UP*CP*CP*GP*GP*AP*AP*AP*AP*GP*UP*CP*GP*C)-3') | | Authors: | Shalev, M, Kondo, J, Adir, N, Baasov, T. | | Deposit date: | 2013-04-10 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of the molecular attributes required for aminoglycoside activity against Leishmania.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4ZC7
 | | Paromomycin bound to a leishmanial ribosomal A-site | | Descriptor: | PAROMOMYCIN, RNA duplex | | Authors: | Shalev, M, Rozenberg, H, Jaffe, C.L, Adir, N, Baasov, T. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.041 Å) | | Cite: | Structural basis for selective targeting of leishmanial ribosomes: aminoglycoside derivatives as promising therapeutics.
Nucleic Acids Res., 43, 2015
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2LRE
 | | The solution structure of the dimeric Acanthaporin | | Descriptor: | Acanthaporin | | Authors: | Michalek, M, Soennichsen, F.D, Wechselberger, R, Dingley, A.J, Wienk, H, Simanski, M, Herbst, R, Lorenzen, I, Marciano-Cabral, F, Gelhaus, C, Groetzinger, J, Leippe, M. | | Deposit date: | 2012-03-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure and function of a unique pore-forming protein from a pathogenic acanthamoeba.
Nat.Chem.Biol., 9, 2013
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2LD2
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2LD0
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2BOK
 | | Factor Xa - cation | | Descriptor: | COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM | | Authors: | Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F. | | Deposit date: | 2005-04-12 | | Release date: | 2005-06-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand
Angew.Chem.Int.Ed.Engl., 44, 2005
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2MXQ
 | | The solution structure of DEFA1, a highly potent antimicrobial peptide from the horse | | Descriptor: | Paneth cell-specific alpha-defensin 1 | | Authors: | Jung, S, Michalek, M, Shomali, M, Soennichsen, F.D. | | Deposit date: | 2015-01-12 | | Release date: | 2015-04-22 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Solution structure and functional studies of the highly potent equine antimicrobial peptide DEFA1.
Biochem.Biophys.Res.Commun., 459, 2015
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8C4X
 | | PAM Protease | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Nomme, J, Gavalda, S, Cioci, G, Guicherd, M, Marty, A, Duquesne, S, Ben Khaled, M. | | Deposit date: | 2023-01-05 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | An engineered enzyme embedded into PLA to make self-biodegradable plastic.
Nature, 631, 2024
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8C4Z
 | | ProteinT protease, inactive mutant S224A | | Descriptor: | CALCIUM ION, Extracellular serine proteinase, GLYCEROL, ... | | Authors: | Nomme, J, Gavalda, S, Cioci, G, Guicherd, M, Marty, A, Duquesne, S, Ben Khaled, M. | | Deposit date: | 2023-01-05 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | An engineered enzyme embedded into PLA to make self-biodegradable plastic.
Nature, 631, 2024
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1VZQ
 | | Complex of thrombin with designed inhibitor 7165 | | Descriptor: | 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN VARIANT-2, ... | | Authors: | Shaerer, K, Morgenthaler, M, Seiler, P, Diederich, F, Banner, D.W, Tschopp, T, Obst-Sander, U. | | Deposit date: | 2004-05-24 | | Release date: | 2005-06-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Enantiomerically Pure Thrombin Inhibitors for Exploring the Molecular-Recognition Features of the Oxyanion Hole
Helv.Chim.Acta, 87, 2004
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1U3E
 | | DNA binding and cleavage by the HNH homing endonuclease I-HmuI | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 36-MER, ... | | Authors: | Shen, B.W, Landthaler, M, Shub, D.A, Stoddard, B.L. | | Deposit date: | 2004-07-21 | | Release date: | 2004-08-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | DNA Binding and Cleavage by the HNH Homing Endonuclease I-HmuI.
J.Mol.Biol., 342, 2004
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4UFZ
 | | Synthesis of Novel NAD Dependant DNA Ligase Inhibitors via Negishi Cross-Coupling: Development of SAR and Resistance Studies | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile, DNA LIGASE | | Authors: | Murphy-Benenato, K.E, Boriack-Sjodin, P.A, Martinez-Botella, G, Carcanague, D, Gingipali, L, Gowravaram, M, Harang, J, Hale, M, Ioannidis, G, Jahic, H, Johnstone, M, Kutschke, A, Laganas, V.A, Loch, J, Oguto, H, Patel, S.J. | | Deposit date: | 2015-03-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Negishi Cross-Coupling Enabled Synthesis of Novel Nad(+)-Dependent DNA Ligase Inhibitors and Sar Development.
Bioorg.Med.Chem.Lett., 25, 2015
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9AXY
 | | Crystal structure of BRAF/MEK complex with NST-628 and inactive RAF | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | | Authors: | Quade, B, Huang, X. | | Deposit date: | 2024-03-06 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
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9AXA
 | | CryoEM structure of activated CRAF/MEK/14-3-3 complex with NST-628 | | Descriptor: | 14-3-3 protein sigma, Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, ... | | Authors: | Quade, B, Cohen, S.E, Huang, X. | | Deposit date: | 2024-03-06 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.36 Å) | | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
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9AXX
 | | Crystal structure of BRAF/MEK1 complex with NST-628 and an active RAF dimer | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Quade, B, Huang, X. | | Deposit date: | 2024-03-06 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
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9AXM
 | | Crystal structure of ARAF/MEK1 complex with NST-628 and a RAF dimer | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, ... | | Authors: | Quade, B, Huang, X. | | Deposit date: | 2024-03-06 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
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9AXH
 | | Crystal structure of KSR1/MEK1 complex heterotetramer with NST-628 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Quade, B, Huang, X. | | Deposit date: | 2024-03-06 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
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