8QTJ
 
 | | Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.523 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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7BTA
 | | Crystal structure of Rheb D60K mutant bound to GDP | | Descriptor: | GTP-binding protein Rheb, GUANOSINE-5'-DIPHOSPHATE, PHOSPHATE ION | | Authors: | Zhang, C, Zhang, T, Ding, J. | | Deposit date: | 2020-03-31 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular basis for the functions of dominantly active Y35N and inactive D60K Rheb mutants in mTORC1 signaling.
J Mol Cell Biol, 12, 2020
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7BTC
 | | Crystal structure of Rheb Y35N mutant bound to GDP | | Descriptor: | GTP-binding protein Rheb, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Zhang, C, Zhang, T, Ding, J. | | Deposit date: | 2020-04-01 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Molecular basis for the functions of dominantly active Y35N and inactive D60K Rheb mutants in mTORC1 signaling.
J Mol Cell Biol, 12, 2020
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5H21
 | | Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 | | Descriptor: | 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide, Bromodomain-containing protein 4 | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2016-10-13 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.591 Å) | | Cite: | Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay.
Medchemcomm, 8, 2017
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8W6A
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8W6B
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7BTD
 | | Crystal structure of Rheb Y35N mutant bound to GppNHp | | Descriptor: | GTP-binding protein Rheb, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Zhang, C, Zhang, T, Ding, J. | | Deposit date: | 2020-04-01 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular basis for the functions of dominantly active Y35N and inactive D60K Rheb mutants in mTORC1 signaling.
J Mol Cell Biol, 12, 2020
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6C6X
 | | Crystal structure of Middle-East Respiratory Syndrome (MERS) coronavirus neutralizing antibody JC57-14 isolated from a vaccinated rhesus macaque. | | Descriptor: | JC57-14 Heavy chain, JC57-14 Light chain | | Authors: | Joyce, M.G, Mascola, J.R, Graham, B.S, Kwong, P.D. | | Deposit date: | 2018-01-19 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Importance of Neutralizing Monoclonal Antibodies Targeting Multiple Antigenic Sites on the Middle East Respiratory Syndrome Coronavirus Spike Glycoprotein To Avoid Neutralization Escape.
J. Virol., 92, 2018
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6C6Z
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8UAC
 | | CATHEPSIN L IN COMPLEX WITH AC1115 | | Descriptor: | Cathepsin L, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide | | Authors: | Chao, A, DuPrez, K.T, Han, F.Q. | | Deposit date: | 2023-09-20 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Olgotrelvir, a dual inhibitor of SARS-CoV-2 M pro and cathepsin L, as a standalone antiviral oral intervention candidate for COVID-19.
Med, 5, 2024
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8TB7
 | | Cryo-EM Structure of GPR61- | | Descriptor: | 6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide, Fab hinge-binding nanobody, Fab24 BAK5 heavy chain, ... | | Authors: | Lees, J.A, Dias, J.M, Han, S. | | Deposit date: | 2023-06-28 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | An inverse agonist of orphan receptor GPR61 acts by a G protein-competitive allosteric mechanism.
Nat Commun, 14, 2023
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8TB0
 | | Cryo-EM Structure of GPR61-G protein complex stabilized by scFv16 | | Descriptor: | GPR61 fused to dominant negative G alpha S/I N18 chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Lees, J.A, Dias, J.M, Han, S. | | Deposit date: | 2023-06-28 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | An inverse agonist of orphan receptor GPR61 acts by a G protein-competitive allosteric mechanism.
Nat Commun, 14, 2023
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6BNR
 | | Carbonmonoxy hemoglobin in complex with the antisickling agent 5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde (INN310) | | Descriptor: | 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Pagare, P.P, Musayev, F.N, Safo, M.K. | | Deposit date: | 2017-11-17 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rational design of pyridyl derivatives of vanillin for the treatment of sickle cell disease.
Bioorg. Med. Chem., 26, 2018
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8QTK
 | | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.873 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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8BAR
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8BAS
 | | E. coli C7 DarT1 in complex with carba-NAD and DNA | | Descriptor: | 1,2-ETHANEDIOL, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, DNA (5'-D(*AP*AP*GP*AP*C)-3'), ... | | Authors: | Schuller, M, Ariza, A. | | Deposit date: | 2022-10-11 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Molecular basis for the reversible ADP-ribosylation of guanosine bases.
Mol.Cell, 83, 2023
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8BAT
 | | Geobacter lovleyi NADAR | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Geobacter lovleyi NADAR | | Authors: | Schuller, M, Ariza, A. | | Deposit date: | 2022-10-11 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular basis for the reversible ADP-ribosylation of guanosine bases.
Mol.Cell, 83, 2023
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8BAQ
 | | E. coli C7 DarT1 in complex with NAD+ | | Descriptor: | 1,2-ETHANEDIOL, DarT ssDNA thymidine ADP-ribosyltransferase family protein, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Schuller, M, Ariza, A. | | Deposit date: | 2022-10-11 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular basis for the reversible ADP-ribosylation of guanosine bases.
Mol.Cell, 83, 2023
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8BAU
 | | Phytophthora nicotianae var. parasitica NADAR in complex with ADP-ribose | | Descriptor: | 1,2-ETHANEDIOL, NADAR domain-containing protein, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Schuller, M, Ariza, A. | | Deposit date: | 2022-10-11 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular basis for the reversible ADP-ribosylation of guanosine bases.
Mol.Cell, 83, 2023
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6D78
 | | The complex between high-affinity TCR DMF5(alpha-D26Y,beta-L98W) and human Class I MHC HLA-A2 with the bound MART-1(27-35)peptide | | Descriptor: | Beta-2-microglobulin, DMF5 alpha chain,DMF5 alpha chain, DMF5 beta chain,DMF5 beta chain, ... | | Authors: | Hellman, L.M, Singh, N.K. | | Deposit date: | 2018-04-24 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.347 Å) | | Cite: | Improving T Cell Receptor On-Target Specificity via Structure-Guided Design.
Mol. Ther., 27, 2019
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6DIF
 | | Wild-type HIV-1 protease in complex with tipranavir | | Descriptor: | CHLORIDE ION, GLYCEROL, HIV-1 protease, ... | | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2018-05-23 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
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6DIL
 | | HIV-1 protease with single mutation L76V in complex with tipranavir | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2018-05-23 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
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8BNV
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6DKP
 | | The complex among DMF5(alpha-D26Y, alpha-Y50A,beta-L98W) TCR, human Class I MHC HLA-A2 and MART-1(26-35)(A27L) peptide | | Descriptor: | Beta-2-microglobulin, DMF5 T-cell Receptor Alpha Chain fusion, DMF5 T-cell Receptor Beta Chain fusion, ... | | Authors: | Hellman, L.M, Singh, N.K. | | Deposit date: | 2018-05-30 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.966 Å) | | Cite: | Improving T Cell Receptor On-Target Specificity via Structure-Guided Design.
Mol. Ther., 27, 2019
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8BNX
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