4UWL
 
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4V7G
 | | Crystal Structure of Lumazine Synthase from Bacillus Anthracis | | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION | | Authors: | Morgunova, E, Illarionov, B, Saller, S, Popov, A, Sambaiah, T, Bacher, A, Cushman, M, Fischer, M, Ladenstein, R. | | Deposit date: | 2009-09-16 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural study and thermodynamic characterization of inhibitor binding to lumazine synthase from Bacillus anthracis.
Acta Crystallogr.,Sect.D, 66, 2010
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4V5T
 | | X-ray structure of the Grapevine Fanleaf virus | | Descriptor: | COAT PROTEIN | | Authors: | Schellenberger, P, Sauter, C, Lorber, B, Bron, P, Trapani, S, Bergdoll, M, Marmonier, A, Schmitt-Keichinger, C, Lemaire, O, Demangeat, G, Ritzenthaler, C. | | Deposit date: | 2011-02-01 | | Release date: | 2014-07-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Insights Into Viral Determinants of Nematode Mediated Grapevine Fanleaf Virus Transmission.
Plos Pathog., 7, 2011
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4V0I
 | | Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta | | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | | Authors: | Robinson, D, Bertrand, T, Carry, J.C, Halley, F, Karlsson, A, Mathieu, M, Minoux, H, Perrin, M.A, Robert, B, Schio, L, Sherman, W. | | Deposit date: | 2014-09-16 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
J.Chem.Inf.Model., 56, 2016
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4V4Z
 | | 70S Thermus thermophilous ribosome functional complex with mRNA and E- and P-site tRNAs at 4.5A. | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Jenner, L, Yusupova, G, Rees, B, Moras, D, Yusupov, M. | | Deposit date: | 2006-06-27 | | Release date: | 2014-07-09 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (4.51 Å) | | Cite: | Structural basis for messenger RNA movement on the ribosome.
Nature, 444, 2006
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4V94
 | | Molecular architecture of the eukaryotic chaperonin TRiC/CCT derived by a combination of chemical crosslinking and mass-spectrometry, XL-MS | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ... | | Authors: | Leitner, A, Joachimiak, L.A, Bracher, A, Walzthoeni, T, Chen, B, Monkemeyer, L, Pechmann, S, Holmes, S, Cong, Y, Ma, B, Ludtke, S, Chiu, W, Hartl, F.U, Aebersold, R, Frydman, J. | | Deposit date: | 2012-01-11 | | Release date: | 2014-07-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | The Molecular Architecture of the Eukaryotic Chaperonin TRiC/CCT.
Structure, 20, 2012
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7O4D
 | | QR2 inhibitor from a novel sulfanamide series to tackle age related oxidative stress and cognitive decline | | Descriptor: | 8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Gould, N.L, Scherer, G.R, Carvalh, S, Shurrush, K, Edry, E, Elkobi, A, David, O, Dym, O, Albeck, S, Peleg, Y, Germain, N, Babaev, I, Sharir, H, Lefker, B, Subramanyam, C, Barr, H, Rosenblum, K. | | Deposit date: | 2021-04-06 | | Release date: | 2022-08-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.249 Å) | | Cite: | Specific quinone reductase 2 inhibitors reduce metabolic burden and reverse Alzheimer's disease phenotype in mice.
J.Clin.Invest., 133, 2023
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1FMF
 | | REFINED SOLUTION STRUCTURE OF THE (13C,15N-LABELED) B12-BINDING SUBUNIT OF GLUTAMATE MUTASE FROM CLOSTRIDIUM TETANOMORPHUM | | Descriptor: | METHYLASPARTATE MUTASE S CHAIN | | Authors: | Hoffmann, B, Konrat, R, Tollinger, M, Huhta, M, Marsh, E.N.G, Kraeutler, B. | | Deposit date: | 2000-08-17 | | Release date: | 2002-02-15 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | A protein pre-organized to trap the nucleotide moiety of coenzyme B(12): refined solution structure of the B(12)-binding subunit of glutamate mutase from Clostridium tetanomorphum.
Chembiochem, 2, 2001
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3CDU
 | | Crystal structure of coxsackievirus B3 RNA-dependent RNA polymerase (3Dpol) in complex with a pyrophosphate | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Gruez, A, Selisko, B, Roberts, M, Bricogne, G, Bussetta, C, Canard, B. | | Deposit date: | 2008-02-27 | | Release date: | 2008-07-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The crystal structure of coxsackievirus B3 RNA-dependent RNA polymerase in complex with its protein primer VPg confirms the existence of a second VPg binding site on Picornaviridae polymerases
J.Virol., 82, 2008
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3CDW
 | | Crystal structure of coxsackievirus B3 RNA-dependent RNA polymerase (3Dpol) in complex with protein primer VPg and a pyrophosphate | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Gruez, A, Selisko, B, Roberts, M, Bricogne, G, Bussetta, C, Canard, B. | | Deposit date: | 2008-02-27 | | Release date: | 2008-07-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of coxsackievirus B3 RNA-dependent RNA polymerase in complex with its protein primer VPg confirms the existence of a second VPg binding site on Picornaviridae polymerases
J.Virol., 82, 2008
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5OVG
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18 | | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OUN
 | | NMR solution structure of the external DII domain of Rvb2 from Saccharomyces cerevisiae | | Descriptor: | RuvB-like protein 2 | | Authors: | Rouillon, C, Bragantini, B, Charpentier, B, Manival, X, Quinternet, M. | | Deposit date: | 2017-08-24 | | Release date: | 2018-03-28 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR assignment and solution structure of the external DII domain of the yeast Rvb2 protein.
Biomol NMR Assign, 12, 2018
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5OVH
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21 | | Descriptor: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OPF
 | | Structure of LPMO10B from from Micromonospora aurantiaca | | Descriptor: | COPPER (II) ION, Chitin-binding domain 3 protein | | Authors: | Forsberg, Z, Bissaro, B, Gullesen, J, Dalhus, B, Vaaje-Kolstad, G, Eijsink, V.G.H. | | Deposit date: | 2017-08-09 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.081 Å) | | Cite: | Structural determinants of bacterial lytic polysaccharide monooxygenase functionality.
J. Biol. Chem., 293, 2018
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5OVI
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23) | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVF
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17 | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVE
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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1F4S
 | | STRUCTURE OF TRANSCRIPTIONAL FACTOR ALCR IN COMPLEX WITH A TARGET DNA | | Descriptor: | DNA (5'-D(P*CP*GP*TP*GP*CP*GP*GP*AP*TP*C)-3'), DNA (5'-D(P*GP*AP*TP*CP*CP*GP*CP*AP*CP*G)-3'), ETHANOL REGULON TRANSCRIPTIONAL FACTOR, ... | | Authors: | Cahuzac, B, Cerdan, R, Felenbok, B, Guittet, E. | | Deposit date: | 2000-06-09 | | Release date: | 2001-09-28 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The solution structure of an AlcR-DNA complex sheds light onto the unique tight and monomeric DNA binding of a Zn(2)Cys(6) protein.
Structure, 9, 2001
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1F5E
 | | STRUCTURE OF TRANSCRIPTIONAL FACTOR ALCR IN COMPLEX WITH A TARGET DNA | | Descriptor: | DNA (5'-D(P*CP*GP*TP*GP*CP*GP*GP*AP*TP*C)-3'), DNA (5'-D(P*GP*AP*TP*CP*CP*GP*CP*AP*CP*G)-3'), ETHANOL REGULON TRANSCRIPTIONAL FACTOR, ... | | Authors: | Cahuzac, B, Cerdan, R, Felenbok, B, Guittet, E. | | Deposit date: | 2000-06-14 | | Release date: | 2001-09-28 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The solution structure of an AlcR-DNA complex sheds light onto the unique tight and monomeric DNA binding of a Zn(2)Cys(6) protein.
Structure, 9, 2001
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8P3C
 | | Full length structure of BpMIP with bound inhibitor NJS227. | | Descriptor: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | | Deposit date: | 2023-05-17 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural dynamics of macrophage infectivity potentiator proteins (MIPs) are differentially modulated by inhibitors and appendage domains
To Be Published
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8P3D
 | | Full length structure of TcMIP with bound inhibitor NJS224. | | Descriptor: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide, SODIUM ION, peptidylprolyl isomerase | | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | | Deposit date: | 2023-05-17 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structural dynamics of macrophage infectivity potentiator proteins (MIPs) are differentially modulated by inhibitors and appendage domains
To Be Published
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8P42
 | | Full length structure of TcMIP with bound inhibitor NJS227. | | Descriptor: | (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide, DI(HYDROXYETHYL)ETHER, Macrophage infectivity potentiator | | Authors: | Whittaker, J.J, Guskov, A, Goretzki, B, Hellmich, U.A. | | Deposit date: | 2023-05-19 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural dynamics of macrophage infectivity potentiator proteins (MIPs) are differentially modulated by inhibitors and appendage domains
To Be Published
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8P7E
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8P8F
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8P8H
 | | Crystal structure of HHD2 domain of hRTEL1 | | Descriptor: | Regulator of telomere elongation helicase 1 | | Authors: | Hegde, R.P, Kanade, M, Cortone, G, Graewert, M, Longo, A, Gonzalez, A, Chaves-Arquero, B, Blanco, F.J, Napolitano, L.M.R, Onesti, S. | | Deposit date: | 2023-06-01 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of HHD2 domain of hRTEL1
To Be Published
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