4UWK
 
 | | 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: | (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ... | | 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 (2.83 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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4UWH
 | | 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)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM 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 (1.93 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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5L21
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7SA3
 | | Structure of a monomeric photosystem II core complex from a cyanobacterium acclimated to far-red light | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, ... | | Authors: | Gisriel, C.J, Bryant, D.A, Brudvig, G.W. | | Deposit date: | 2021-09-22 | | Release date: | 2021-12-01 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.25 Å) | | Cite: | Structure of a monomeric photosystem II core complex from a cyanobacterium acclimated to far-red light reveals the functions of chlorophylls d and f.
J.Biol.Chem., 298, 2021
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5LMK
 | | Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor | | Descriptor: | 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, Cyclin-A2, Cyclin-dependent kinase 2, ... | | Authors: | Echalier, A. | | Deposit date: | 2016-08-01 | | Release date: | 2017-01-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Eur J Med Chem, 126, 2016
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6SAY
 | | Human Carbonic Anhydrase II in complex with fragment. | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-07-18 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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6SAF
 | | The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate | | Authors: | Feng, X, Sippel, C, Knaup, F, Bracher, A, Staibano, S, Romano, M.F, Hausch, F. | | Deposit date: | 2019-07-16 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | A Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands.
J.Med.Chem., 63, 2020
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8PJE
 | | Human Leukocyte Antigen class II allotype DR1 presenting influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAT | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Hesketh, S.J, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation.
Cell Rep, 43, 2024
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8PJF
 | | Human Leukocyte Antigen class II allotype DR1 presenting P11T->R modified influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAR | | Descriptor: | 1,2-ETHANEDIOL, HLA class II histocompatibility antigen, DR alpha chain, ... | | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation.
Cell Rep, 43, 2024
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8PJG
 | | F11 TCR in complex with Human Leukocyte Antigen class II allotype DR1 presenting P11T->R modified influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAR | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, HLA class II histocompatibility antigen, ... | | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation.
Cell Rep, 43, 2024
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5M5I
 | | Pseudo-atomic model of microtubule-bound S.pombe kinesin-5 motor domain in the AMPPNP state (based on cryo-electron microscopy experiment): the N-terminus conformation allows formation of a cover neck bundle. | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein cut7, ... | | Authors: | Goulet, A, Moores, C.A, Cross, R.A. | | Deposit date: | 2016-10-21 | | Release date: | 2016-11-30 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (9.3 Å) | | Cite: | Schizosaccharomyces pombe kinesin-5 switches direction using a steric blocking mechanism.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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4XZ3
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4XYL
 | | Ca. Korarchaeum cryptofilum ACD1 in complex with coenzyme A | | Descriptor: | CHLORIDE ION, COENZYME A, alpha subunit of Acyl-CoA synthetase (NDP forming), ... | | Authors: | Weisse, R.H.-J, Scheidig, A.J. | | Deposit date: | 2015-02-02 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6R2X
 | | NMR structure of Chromogranin A (F39-D63) | | Descriptor: | Chromogranin-A | | Authors: | Nardelli, F, Quilici, G, Ghitti, M, Curnis, F, Gori, A, Berardi, A, Corti, A, Musco, G. | | Deposit date: | 2019-03-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | A stapled chromogranin A-derived peptide is a potent dual ligand for integrins alpha v beta 6 and alpha v beta 8.
Chem.Commun.(Camb.), 55, 2019
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7AFQ
 | | Ribosome binding factor A (RbfA) | | Descriptor: | Ribosome-binding factor A | | Authors: | Schedlbauer, A, Iturrioz, I, Ochoa-Lizarralde, B, Diercks, T, Fucini, P, Connell, S. | | Deposit date: | 2020-09-19 | | Release date: | 2020-12-16 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | A conserved rRNA switch is central to decoding site maturation on the small ribosomal subunit.
Sci Adv, 7, 2021
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5MKK
 | | Crystal structure of the heterodimeric ABC transporter TmrAB, a homolog of the antigen translocation complex TAP | | Descriptor: | Multidrug resistance ABC transporter ATP-binding and permease protein, SULFATE ION | | Authors: | Noell, A, Thomas, C, Tomasiak, T.M, Olieric, V, Wang, M, Diederichs, K, Stroud, R.M, Pos, K.M, Tampe, R. | | Deposit date: | 2016-12-05 | | Release date: | 2017-01-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure and mechanistic basis of a functional homolog of the antigen transporter TAP.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7S0I
 | | CRYSTAL STRUCTURE OF N1 NEURAMINIDASE FROM A/Michigan/45/2015(H1N1) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neuraminidase, ... | | Authors: | Zhu, X, Wilson, I.A. | | Deposit date: | 2021-08-30 | | Release date: | 2021-12-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.892 Å) | | Cite: | A Novel Recombinant Influenza Virus Neuraminidase Vaccine Candidate Stabilized by a Measles Virus Phosphoprotein Tetramerization Domain Provides Robust Protection from Virus Challenge in the Mouse Model.
Mbio, 12, 2021
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7TZ1
 | | Crystal Structure of a Mycobacteriophage Cluster A2 Immunity Repressor:DNA Complex | | Descriptor: | DNA (5'-D(P*CP*CP*CP*GP*CP*TP*TP*GP*AP*CP*AP*GP*CP*CP*AP*CP*CP*GP*AP*AP*A)-3'), DNA (5'-D(P*TP*TP*TP*CP*GP*GP*TP*GP*GP*CP*TP*GP*TP*CP*AP*AP*GP*CP*GP*GP*G)-3'), Immunity repressor | | Authors: | McGinnis, R.J, Brambley, C.A, Stamey, B, Green, W.C, Gragg, K.N, Cafferty, E.R, Terwilliger, T.C, Hammel, M, Hollis, T.J, Miller, J.M, Gainey, M.D, Wallen, J.R. | | Deposit date: | 2022-02-15 | | Release date: | 2022-07-20 | | Last modified: | 2022-07-27 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | A monomeric mycobacteriophage immunity repressor utilizes two domains to recognize an asymmetric DNA sequence.
Nat Commun, 13, 2022
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6QWM
 | | The Transcriptional Regulator PrfA-A218G mutant from Listeria Monocytogenes in complex with a 30-bp operator PrfA-box motif | | Descriptor: | DNA (30-MER), GLYCEROL, Listeriolysin positive regulatory factor A | | Authors: | Hall, M, Grundstrom, C, Hansen, S, Brannstrom, K, Johansson, J, Sauer-Eriksson, A.E. | | Deposit date: | 2019-03-05 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Novel Growth-Based Selection Strategy Identifies New Constitutively Active Variants of the Major Virulence Regulator PrfA in Listeria monocytogenes.
J.Bacteriol., 202, 2020
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8OLL
 | | Staphylococcus aureus ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.7 A resolution | | Descriptor: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | | Deposit date: | 2023-03-30 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8OLR
 | | Structure of yeast 20S proteasome in complex with the natural product beta-lactone inhibitor Cystargolide A | | Descriptor: | CHLORIDE ION, Cystargolide A (bound), MAGNESIUM ION, ... | | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | | Deposit date: | 2023-03-30 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A.
Angew.Chem.Int.Ed.Engl., 63, 2024
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5J54
 | | The Structure and Mechanism of NOV1, a Resveratrol-Cleaving Dioxygenase | | Descriptor: | Carotenoid oxygenase, FE (III) ION, OXYGEN MOLECULE, ... | | Authors: | McAndrew, R.P, Pereira, J.H, Sathitsuksanoh, N, Sale, K.L, Simmons, B.A, Adams, P.D. | | Deposit date: | 2016-04-01 | | Release date: | 2016-11-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure and mechanism of NOV1, a resveratrol-cleaving dioxygenase.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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5J55
 | | The Structure and Mechanism of NOV1, a Resveratrol-Cleaving Dioxygenase | | Descriptor: | 4-hydroxy-3-methoxybenzaldehyde, Carotenoid oxygenase, FE (III) ION, ... | | Authors: | McAndrew, R.P, Pereira, J.H, Sathitsuksanoh, N, Sale, K.L, Simmons, B.A, Adams, P.D. | | Deposit date: | 2016-04-01 | | Release date: | 2016-11-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure and mechanism of NOV1, a resveratrol-cleaving dioxygenase.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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6VVT
 | | Crystal structure of a Mycobacterium smegmatis transcription initiation complex with Rifampicin-resistant RNA polymerase and antibiotic Sorangicin | | Descriptor: | 1,2-ETHANEDIOL, DNA (26-MER), DNA (31-MER), ... | | Authors: | Lilic, M, Darst, S.A, Campbell, E.A. | | Deposit date: | 2020-02-18 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6TGW
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