8B90
| Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d) | Descriptor: | 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8B8W
| Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a) | Descriptor: | 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, GLYCEROL, Nuclear receptor corepressor 2, ... | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8GKO
| Crystal Structure Analysis of Aspergillus fumigatus alkaline protease | Descriptor: | 1,2-ETHANEDIOL, Alkaline protease 1, FORMYL GROUP, ... | Authors: | Fernandez, D, Diec, D.D.L, Guo, W, Russi, S. | Deposit date: | 2023-03-20 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision. Sci Rep, 13, 2023
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8B91
| Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1) | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8WDT
| Crystal structure of the human adenosine A2A receptor in complex with photoresponsive ligand photoNECA(blue) | Descriptor: | (2S,3S,4R,5R)-5-(6-amino-2-((E)-phenyldiazenyl)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide, Adenosine receptor A2a, Antibody Fab fragment heavy chain, ... | Authors: | Araya, T, Asada, H, Iwata, S, Im, D.H. | Deposit date: | 2023-09-16 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.34 Å) | Cite: | Crystal structure reveals the binding mode and selectivity of a photoswitchable ligand for the adenosine A 2A receptor. Biochem.Biophys.Res.Commun., 695, 2023
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8GKQ
| Crystal Structure Analysis of Aspergillus fumigatus alkaline protease | Descriptor: | 1,2-ETHANEDIOL, Alkaline protease 1, CALCIUM ION, ... | Authors: | Fernandez, D, Diec, D.D.L, Guo, W, Russi, S. | Deposit date: | 2023-03-20 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision. Sci Rep, 13, 2023
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8GKP
| Crystal Structure Analysis of Aspergillus fumigatus alkaline protease | Descriptor: | Alkaline protease 1, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | Authors: | Fernandez, D, Diec, D.D.L, Guo, W, Russi, S. | Deposit date: | 2023-03-20 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision. Sci Rep, 13, 2023
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8BC7
| Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex an aminoglutarimide degron peptide | Descriptor: | Cereblon isoform 4, PHE-PHE-GLU-GLN-MET-GLN-QCI, S-Thalidomide, ... | Authors: | Heim, C, Albrecht, R, Spring, A.K, Hartmann, M.D. | Deposit date: | 2022-10-15 | Release date: | 2023-01-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.719 Å) | Cite: | Identification and structural basis of C-terminal cyclic imides as natural degrons for cereblon. Biochem.Biophys.Res.Commun., 637, 2022
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6APV
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8B3L
| Hen Egg White Lysozyme 2s in situ crystallization | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | Deposit date: | 2022-09-16 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules. Iucrj, 10, 2023
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4XVT
| Crystal structure of HIV-1 93TH057 coreE gp120 with antibody 45-VRC01.H01+07.O-863513/45-VRC01.L01+07.O-110653 (VRC07_1995) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 45-VRC01.H01+07.O-863513/45-VRC01.L01+07.O-110653 (VRC07_1995) Light chain, ENVELOPE GLYCOPROTEIN GP120 OF HIV-1 CLADE A/E, ... | Authors: | Joyce, M.G, Mascola, J.R, Kwong, P.D. | Deposit date: | 2015-01-28 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Maturation and Diversity of the VRC01-Antibody Lineage over 15 Years of Chronic HIV-1 Infection. Cell, 161, 2015
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1B6M
| HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6 | Descriptor: | RETROPEPSIN, SULFATE ION, [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YLAMINO)-2-HYDROXY-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | Deposit date: | 1999-01-17 | Release date: | 2000-01-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease. Biochemistry, 38, 1999
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5MUB
| ACC1 Fab fragment in complex with citrullinated C1 epitope of CII (CG05) | Descriptor: | ACC1 Fab fragment heavy chain, ACC1 Fab fragment light chain, triple-helical peptide containing the citrullinated C1 epitope of collagen type II,Collagen alpha-1(II) chain,triple-helical peptide containing the citrullinated C1 epitope of collagen type II | Authors: | Dobritzsch, D, Holmdahl, R, Ge, C. | Deposit date: | 2017-01-13 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage. JCI Insight, 2, 2017
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5MVT
| Crystal structure of an A-DNA dodecamer featuring an alternating pyrimidine-purine sequence | Descriptor: | COBALT (III) ION, DNA | Authors: | Hardwick, J.S, Ptchelkine, D, Phillips, S.E.V, Brown, T. | Deposit date: | 2017-01-17 | Release date: | 2017-05-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | 5-Formylcytosine does not change the global structure of DNA. Nat. Struct. Mol. Biol., 24, 2017
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4RFW
| Crystal structure of human retinoid X Receptor alpha-ligand binding domain complex with 9cUAB70 and the coactivator peptide GRIP-1 | Descriptor: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Xia, G, Muccio, D.D, Smith, C.D. | Deposit date: | 2014-09-28 | Release date: | 2015-09-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers. J.Med.Chem., 58, 2015
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5MQP
| Glycoside hydrolase BT_1002 | Descriptor: | CALCIUM ION, Glycoside hydrolase BT_1002 | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | Deposit date: | 2016-12-20 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The most complex carbohydrate known is degraded in the human gut by single organisms and not bacterial consortia To Be Published
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6PPB
| Kaposi's sarcoma-associated herpesvirus (KSHV), C5 portal vertex structure | Descriptor: | Capsid vertex component 1, Capsid vertex component 2, Large tegument protein deneddylase, ... | Authors: | Gong, D, Dai, X, Jih, J, Liu, Y.T, Bi, G.Q, Sun, R, Zhou, Z.H. | Deposit date: | 2019-07-06 | Release date: | 2019-09-11 | Last modified: | 2019-11-27 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | DNA-Packing Portal and Capsid-Associated Tegument Complexes in the Tumor Herpesvirus KSHV. Cell, 178, 2019
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1ATL
| Structural interaction of natural and synthetic inhibitors with the VENOM METALLOPROTEINASE, ATROLYSIN C (FORM-D) | Descriptor: | CALCIUM ION, O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine, Snake venom metalloproteinase atrolysin-D, ... | Authors: | Zhang, D, Botos, I, Gomis-Rueth, F.-X, Doll, R, Blood, C, Njoroge, F.G, Fox, J.W, Bode, W, Meyer, E.F. | Deposit date: | 1995-05-26 | Release date: | 1995-10-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural interaction of natural and synthetic inhibitors with the venom metalloproteinase, atrolysin C (form d). Proc.Natl.Acad.Sci.USA, 91, 1994
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7MLH
| Crystal structure of human IgE (2F10) in complex with Der p 2.0103 | Descriptor: | CHLORIDE ION, Der p 2 variant 3, IgE Heavy chain, ... | Authors: | Khatri, K, Kapingidza, A.B, Richardson, C.M, Vailes, L.D, Wunschmann, S, Dolamore, C, Chapman, M.D, Smith, S.A, Pomes, A, Chruszcz, M. | Deposit date: | 2021-04-28 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Human IgE monoclonal antibody recognition of mite allergen Der p 2 defines structural basis of an epitope for IgE cross-linking and anaphylaxis in vivo. Pnas Nexus, 1, 2022
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7RYX
| S. CEREVISIAE CYP51 COMPLEXED WITH VT-1129 | Descriptor: | (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ruma, Y.N, Sagatova, A, Keniya, M.V, Tyndall, J.D, Monk, B.C. | Deposit date: | 2021-08-26 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Characterisation of Candida parapsilosis CYP51 as a Drug Target Using Saccharomyces cerevisiae as Host. J Fungi, 8, 2022
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8GLO
| Haemophilus parainfluenzae Holo HphA | Descriptor: | CHLORIDE ION, HEME B/C, Hemophilin | Authors: | Shin, H.E, Ng, D, Moraes, T.F. | Deposit date: | 2023-03-22 | Release date: | 2024-03-27 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.937 Å) | Cite: | Prevalence of Slam-dependent hemophilins in Gram-negative bacteria. J.Bacteriol., 206, 2024
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5G3L
| ESCHERICHIA COLI HEAT LABILE ENTEROTOXIN TYPE IIB B-PENTAMER COMPLEXED WITH SIALYLATED SUGAR | Descriptor: | HEAT-LABILE ENTEROTOXIN IIB, B CHAIN, N-acetyl-alpha-neuraminic acid, ... | Authors: | Zalem, D, Benktander, J, Ribeiro, J.P, Varrot, A, Lebens, M, Imberty, A, Teneberg, S. | Deposit date: | 2016-04-29 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Biochemical and Structural Characterization of the Novel Sialic Acid-Binding Site of Escherichia Coli Heat-Labile Enterotoxin Lt-Iib. Biochem.J., 473, 2016
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6YKX
| Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11j | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-04-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors. Eur.J.Med.Chem., 211, 2021
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8RIJ
| Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835 | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Schafer, M, Meibom, D, Wasnaire, P, Beyer, K, Broehl, A, Cancho-Grande, Y, Elowe, N, Henninger, K, Johannes, S, Jungmann, N, Krainz, T, Lindner, N, Maassen, S, MacDonald, B, Menshykau, D, Mittendorf, J, Sanchez, G, Stefan, E, Torge, A, Xing, Y, Zubov, D. | Deposit date: | 2023-12-18 | Release date: | 2024-02-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor. J.Med.Chem., 67, 2024
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3LIP
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