8DPC
 
 | | Crystal structure of carbonic anhydrase from Neisseria gonorrhoeae | | Descriptor: | Carbonic anhydrase, SULFATE ION, ZINC ION | | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | | Deposit date: | 2022-07-15 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase.
Acs Med.Chem.Lett., 14, 2023
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7RAM
 | | Cryo-EM Structure of the HCMV gHgLgO Trimer Derived from AD169 and TR strains in complex with PDGFRalpha | | Descriptor: | Envelope glycoprotein H, Envelope glycoprotein L, Envelope glycoprotein O, ... | | Authors: | Liu, J, Vanarsdall, A.L, Chen, D, Johnson, D.C, Jardetzky, T.S. | | Deposit date: | 2021-07-02 | | Release date: | 2022-06-08 | | Method: | ELECTRON MICROSCOPY (3.43 Å) | | Cite: | Cryo-Electron Microscopy Structure and Interactions of the Human Cytomegalovirus gHgLgO Trimer with Platelet-Derived Growth Factor Receptor Alpha.
Mbio, 12, 2021
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6QLA
 | | CRYSTAL STRUCTURE OF THE PMGL2 ESTERASE (point mutant 1) FROM PERMAFROST METAGENOMIC LIBRARY | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Boyko, K.M, Garsia, D, Nikolaeva, A.Y, Korzhenevskiy, D.A, Kryukova, M.V, Petrovskaya, L.E, Novototskaya-Vlasova, K.A, Rivkina, E.M, Dolgikh, D.A, Kirpichnikov, M.P, Popov, V.O. | | Deposit date: | 2019-01-31 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal structure of PMGL2 esterase from the hormone-sensitive lipase family with GCSAG motif around the catalytic serine.
Plos One, 15, 2020
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7P02
 | | Human Neurokinin 1 receptor (NK1R) substance P Gs complex | | Descriptor: | Antibody fragment scFv16, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Thom, C, Ehrenmann, J, Vacca, S, Waltenspuhl, Y, Schoppe, J, Medalia, O, Pluckthun, A. | | Deposit date: | 2021-06-29 | | Release date: | 2021-12-15 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Structures of neurokinin 1 receptor in complex with G q and G s proteins reveal substance P binding mode and unique activation features.
Sci Adv, 7, 2021
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5KRI
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16b-benzyl 17b-estradiol | | Descriptor: | (8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol, Estrogen receptor, NCOA2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-07-07 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.247 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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7RSX
 | | HIV-1 gp120 complex with CJF-III-049-S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | | Authors: | Liang, S, Hendrickson, W.A. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
Acs Med.Chem.Lett., 12, 2021
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6EKN
 | | Crystal structure of MMP12 in complex with inhibitor BE7. | | Descriptor: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | | Deposit date: | 2017-09-26 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies.
J. Med. Chem., 61, 2018
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5IB3
 | | Crystal structure of HLA-B*27:05 complexed with the self-peptide pVIPR and Copper | | Descriptor: | Beta-2-microglobulin, COPPER (II) ION, GLYCEROL, ... | | Authors: | Janke, R, Ballaschk, M, Schmieder, P, Uchanska-Ziegler, B, Ziegler, A, Loll, B. | | Deposit date: | 2016-02-22 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Metal-triggered conformational reorientation of a self-peptide bound to a disease-associated HLA-B*27 subtype.
J.Biol.Chem., 2019
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6UHN
 | | Crystal Structure of C148 mGFP-cDNA-1 | | Descriptor: | C148 mGFP-cDNA-1, UNKNOWN LIGAND | | Authors: | Winegar, P.W, Hayes, O.G, McMillan, J.R, Figg, C.A, Focia, P.J, Mirkin, C.A. | | Deposit date: | 2019-09-27 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | DNA-Directed Protein Packing within Single Crystals.
Chem, 6, 2020
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6EPZ
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8BVQ
 | | E. coli BAM complex (BamABCDE) bound to darobactin B | | Descriptor: | Darobactin-B, Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, ... | | Authors: | Horne, J.E, Fenn, K.L, Radford, S.E, Ranson, N.A. | | Deposit date: | 2022-12-05 | | Release date: | 2023-05-24 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Darobactin B Stabilises a Lateral-Closed Conformation of the BAM Complex in E. coli Cells.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6X24
 | | Structural basis of plant blue light photoreceptor | | Descriptor: | Cryptochrome-2, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Palayam, M, Ganapathy, J, Guercio, M.A, Shabek, N. | | Deposit date: | 2020-05-19 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structural insights into photoactivation of plant Cryptochrome-2.
Commun Biol, 4, 2021
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5I8X
 | | Bicyclic antimibrocial peptides | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, DLS-LYS-CYS-LYS-LEU-CYS-LYS-LYS-NH2, ... | | Authors: | Di Bonaventura, I, Jin, X, Visini, R, Michaud, G, Robadey, M, Koehler, T, van Delden, C, Stocker, A, Darbre, T, Reymond, J.-L. | | Deposit date: | 2016-02-19 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms.
Chem Sci, 8, 2017
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5KVH
 | | Crystal structure of human apoptosis-inducing factor with W196A mutation | | Descriptor: | Apoptosis-inducing factor 1, mitochondrial, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Brosey, C.A, Nix, J, Ellenberger, T, Tainer, J.A. | | Deposit date: | 2016-07-14 | | Release date: | 2016-11-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.273 Å) | | Cite: | Defining NADH-Driven Allostery Regulating Apoptosis-Inducing Factor.
Structure, 24, 2016
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6ENV
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5ICP
 | | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K. | | Deposit date: | 2016-02-23 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
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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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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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8BWY
 | | In situ outer dynein arm from Chlamydomonas reinhardtii in a pre-power stroke state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Calmodulin, ... | | Authors: | Zimmermann, N.E.L, Noga, A, Obbineni, J.M, Ishikawa, T. | | Deposit date: | 2022-12-07 | | Release date: | 2023-05-10 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (38 Å) | | Cite: | ATP-induced conformational change of axonemal outer dynein arms revealed by cryo-electron tomography.
Embo J., 42, 2023
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6E5Z
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4V04
 | | FGFR1 in complex with ponatinib. | | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ... | | Authors: | Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A. | | Deposit date: | 2014-09-10 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
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8RJX
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6WFI
 | | Methylmalonyl-CoA epimerase in complex with 2-nitronate-propionyl-CoA | | Descriptor: | CHLORIDE ION, COBALT (II) ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Stunkard, L.M, Benjamin, A.B, Bower, J.B, Huth, T.J, Lohman, J.R. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Substrate Enolate Intermediate and Mimic Captured in the Active Site of Streptomyces coelicolor Methylmalonyl-CoA Epimerase.
Chembiochem, 23, 2022
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4V29
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5L8Q
 | | Structure of deformed wing virus, a honeybee pathogen | | Descriptor: | URIDINE-5'-MONOPHOSPHATE, VP1, VP2, ... | | Authors: | Skubnik, K, Novacek, J, Fuzik, T, Pridal, A, Paxton, R, Plevka, P. | | Deposit date: | 2016-06-08 | | Release date: | 2017-03-29 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure of deformed wing virus, a major honey bee pathogen.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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