7RE7
 
 | | TCR mimic antibody (Fab fragment) in complex with AFP/HLA-A*02 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, FORMIC ACID, ... | | Authors: | Dasgupta, M, Baker, B.M. | | Deposit date: | 2021-07-12 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.547 Å) | | Cite: | Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma.
Sci Rep, 12, 2022
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8BSN
 | | Human GLS in complex with compound 27 | | Descriptor: | (2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ... | | Authors: | Debreczeni, J.E. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.494 Å) | | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
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8BSL
 | | Human GLS in complex with compound 12 | | Descriptor: | Glutaminase kidney isoform, mitochondrial, ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide | | Authors: | Debreczeni, J.E. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
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8BSK
 | | Human GLS in complex with compound 3 | | Descriptor: | Glutaminase kidney isoform, mitochondrial 65 kDa chain, N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide), ... | | Authors: | Debreczeni, J.E. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
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8BSM
 | | Human GLS in complex with compound 18 | | Descriptor: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ... | | Authors: | Debreczeni, J.E. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.782 Å) | | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
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1GNE
 | | THE THREE-DIMENSIONAL STRUCTURE OF GLUTATHIONE S-TRANSFERASE OF SCHISTOSOMA JAPONICUM FUSED WITH A CONSERVED NEUTRALIZING EPITOPE ON GP41 OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 | | Descriptor: | GLUTATHIONE, GLUTATHIONE S-TRANSFERASE | | Authors: | Lim, K, Ho, J.X, Keeling, K, Gilliland, G.L, Ji, X, Ruker, F, Carter, D.C. | | Deposit date: | 1994-06-16 | | Release date: | 1994-11-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Three-dimensional structure of Schistosoma japonicum glutathione S-transferase fused with a six-amino acid conserved neutralizing epitope of gp41 from HIV.
Protein Sci., 3, 1994
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6SB1
 | | Crystal structure of murine perforin-2 P2 domain crystal form 1 | | Descriptor: | CHLORIDE ION, GLYCEROL, Macrophage-expressed gene 1 protein | | Authors: | Ni, T, Ginger, L, Gilbert, R.J.C. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-05 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure and mechanism of bactericidal mammalian perforin-2, an ancient agent of innate immunity.
Sci Adv, 6, 2020
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6SB3
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6SB4
 | | Crystal structure of murine perforin-2 P2 domain crystal form 2 | | Descriptor: | Macrophage-expressed gene 1 protein | | Authors: | Ni, T, Yu, X, Ginger, L, Gilbert, R.J.C. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-05 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Structure and mechanism of bactericidal mammalian perforin-2, an ancient agent of innate immunity.
Sci Adv, 6, 2020
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7SSM
 | | Crystal structure of human STING R232 in complex with compound 11 | | Descriptor: | 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid, Stimulator of interferon genes protein | | Authors: | Sack, J.S, Critton, D.A. | | Deposit date: | 2021-11-11 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization.
J.Med.Chem., 65, 2022
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6VBP
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6VBO
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6VBQ
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6VA3
 | | Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MQC | | Descriptor: | 4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide, RNA (5'-R(*CP*AP*CP*AP*CP*GP*UP*CP*GP*G)-3'), RNA (5'-R(*CP*CP*GP*GP*CP*AP*GP*UP*GP*UP*G)-3') | | Authors: | Chen, J.L, Fountain, M.A, Disney, M.D. | | Deposit date: | 2019-12-16 | | Release date: | 2020-05-20 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing.
J.Am.Chem.Soc., 142, 2020
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6VA2
 | | Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MH5 | | Descriptor: | (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide), RNA (5'-R(*CP*AP*CP*AP*CP*GP*UP*CP*GP*G)-3'), RNA (5'-R(*CP*CP*GP*GP*CP*AP*GP*UP*GP*UP*G)-3') | | Authors: | Chen, J.L, Fountain, M.A, Disney, M.D. | | Deposit date: | 2019-12-16 | | Release date: | 2020-05-20 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing.
J.Am.Chem.Soc., 142, 2020
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6VA1
 | | Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element | | Descriptor: | RNA (5'-R(*CP*AP*CP*AP*CP*GP*UP*CP*GP*G)-3'), RNA (5'-R(*CP*CP*GP*GP*CP*AP*GP*UP*GP*UP*G)-3') | | Authors: | Chen, J.L, Fountain, M.A, Disney, M.D. | | Deposit date: | 2019-12-16 | | Release date: | 2020-05-20 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing.
J.Am.Chem.Soc., 142, 2020
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6VA4
 | | Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MIP | | Descriptor: | N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium, RNA (5'-R(*CP*AP*CP*AP*CP*GP*UP*CP*GP*G)-3'), RNA (5'-R(*CP*CP*GP*GP*CP*AP*GP*UP*GP*UP*G)-3') | | Authors: | Chen, J.L, Fountain, M.A, Disney, M.D. | | Deposit date: | 2019-12-16 | | Release date: | 2020-05-20 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing.
J.Am.Chem.Soc., 142, 2020
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5U1F
 | | Initial contact of HIV-1 Env with CD4: Cryo-EM structure of BG505 DS-SOSIP trimer in complex with CD4 and antibody PGT145 | | Descriptor: | BG505 DS-SOSIP gp120, BG505 SOSIP gp41, PGT145 heavy chain, ... | | Authors: | Acharya, P, Kwong, P.D, Potter, C.S, Carragher, B. | | Deposit date: | 2016-11-28 | | Release date: | 2017-02-22 | | Last modified: | 2018-10-03 | | Method: | ELECTRON MICROSCOPY (6.8 Å) | | Cite: | Quaternary contact in the initial interaction of CD4 with the HIV-1 envelope trimer.
Nat. Struct. Mol. Biol., 24, 2017
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6SB5
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2OSH
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7MJU
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8JT6
 | | 5-HT1A-Gi in complex with compound (R)-IHCH-7179 | | Descriptor: | 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Chen, Z, Xu, P, Huang, S, Xu, H.E, Wang, S. | | Deposit date: | 2023-06-21 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Flexible scaffold-based cheminformatics approach for polypharmacological drug design.
Cell, 187, 2024
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4WHJ
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1DK9
 | | SOLUTION STRUCTURE ANALYSIS OF THE DNA DUPLEX D(CATGAGTAC)D(GTACTCATG) | | Descriptor: | 5'-D(CP*AP*TP*GP*AP*GP*TP*AP*CP*)-3', 5'-D(GP*TP*AP*CP*TP*CP*AP*TP*GP*)-3' | | Authors: | Klewer, D.A, Hoskins, A, Davisson, V.J, Bergstrom, D.E, LiWang, A.C. | | Deposit date: | 1999-12-06 | | Release date: | 1999-12-16 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | NMR structure of a DNA duplex containing nucleoside analog 1-(2'-deoxy-beta-D-ribofuranosyl)-3-nitropyrrole and the structure of the unmodified control.
Nucleic Acids Res., 28, 2000
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5F21
 | | human CD38 in complex with nanobody MU375 | | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, GLYCEROL, SULFATE ION, ... | | Authors: | Hao, Q, Zhang, H. | | Deposit date: | 2015-12-01 | | Release date: | 2016-06-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Immuno-targeting the multifunctional CD38 using nanobody
Sci Rep, 6, 2016
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