6Z4J
 
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8IF2
 | | Crystal structure of the receptor binding domain of SARS-CoV-2 Omicron BQ.1.1 variant spike protein in complex with its receptor ACE2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ... | | 著者 | Kimura, K, Suzuki, T, Hashiguchi, T. | | 登録日 | 2023-02-17 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Convergent evolution of SARS-CoV-2 Omicron subvariants leading to the emergence of BQ.1.1 variant.
Nat Commun, 14, 2023
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8P08
 | | Crystal structure of human CLK1 in complex with Leucettinib-21 | | 分子名称: | (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1 | | 著者 | Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-05-09 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Chemical, Biochemical, Cellular, and Physiological Characterization of Leucettinib-21, a Down Syndrome and Alzheimer's Disease Drug Candidate.
J.Med.Chem., 66, 2023
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8AAA
 | | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | | 分子名称: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide | | 著者 | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | | 登録日 | 2022-06-30 | | 公開日 | 2023-06-28 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
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8AQN
 | | Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c) | | 分子名称: | 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, CALCIUM ION, GLYCEROL, ... | | 著者 | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | 登録日 | 2022-08-12 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
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8AQM
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a) | | 分子名称: | 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | 著者 | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | 登録日 | 2022-08-12 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
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8AB5
 | | Structure of E. coli GlpG in complex with peptide derived inhibitor Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl] | | 分子名称: | Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl], Rhomboid protease GlpG | | 著者 | Skerlova, J, Polovinkin, V, Bach, K, Borshchevskiy, V, Strisovsky, K. | | 登録日 | 2022-07-04 | | 公開日 | 2023-10-25 | | 最終更新日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Extensive targeting of chemical space at the prime side of ketoamide inhibitors of rhomboid proteases by branched substituents empowers their selectivity and potency.
Eur.J.Med.Chem., 275, 2024
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6NTX
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6NYX
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7R0J
 | | Structure of the V2 receptor Cter-arrestin2-ScFv30 complex | | 分子名称: | Arrestin2, ScFv30, V2R Cter | | 著者 | Bous, J, Fouillen, A, Trapani, S, Granier, S, Mouillac, B, Bron, P. | | 登録日 | 2022-02-02 | | 公開日 | 2022-09-14 | | 実験手法 | ELECTRON MICROSCOPY (4.23 Å) | | 主引用文献 | Structure of the vasopressin hormone-V2 receptor-beta-arrestin1 ternary complex.
Sci Adv, 8, 2022
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7R0C
 | | Structure of the AVP-V2R-arrestin2-ScFv30 complex | | 分子名称: | AVP, Arrestin2, ScFv30, ... | | 著者 | Bous, J, Fouillen, A, Trapani, S, Granier, S, Mouillac, B, Bron, P. | | 登録日 | 2022-02-01 | | 公開日 | 2022-09-14 | | 実験手法 | ELECTRON MICROSCOPY (4.73 Å) | | 主引用文献 | Structure of the vasopressin hormone-V2 receptor-beta-arrestin1 ternary complex.
Sci Adv, 8, 2022
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6R2G
 | | Crystal structure of a single-chain protein mimetic of the gp41 NHR trimer in complex with the synthetic CHR peptide C34 | | 分子名称: | Envelope glycoprotein gp160, PHOSPHATE ION, Single-chain protein mimetics of the N-terminal heptad-repeat region of gp41 | | 著者 | Camara-Artigas, A, Conejero-Lara, F, Jurado, S, Cano-Munoz, M, Morel, B. | | 登録日 | 2019-03-17 | | 公開日 | 2019-07-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structural and Thermodynamic Analysis of HIV-1 Fusion Inhibition Using Small gp41 Mimetic Proteins.
J.Mol.Biol., 431, 2019
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6NRO
 | | Human parainfluenza virus type 3 fusion protein N-terminal heptad repeat domain+VIQKI | | 分子名称: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Human parainfluenza virus type 3 fusion glycoprotein C-terminal heptad repeat domain, ... | | 著者 | Outlaw, V.K, Kreitler, D.F, Gellman, S.H. | | 登録日 | 2019-01-23 | | 公開日 | 2019-07-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Dual Inhibition of Human Parainfluenza Type 3 and Respiratory Syncytial Virus Infectivity with a Single Agent.
J.Am.Chem.Soc., 141, 2019
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8P7G
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8CJ7
 | | HDAC6 selective degraded (difluoromethyl)-1,3,4-oxadiazole substrate inhibitor | | 分子名称: | 6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide, Histone deacetylase 6, IODIDE ION, ... | | 著者 | Sandmark, J, Ek, M, Ripa, L. | | 登録日 | 2023-02-12 | | 公開日 | 2023-10-18 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Selective and Bioavailable HDAC6 2-(Difluoromethyl)-1,3,4-oxadiazole Substrate Inhibitors and Modeling of Their Bioactivation Mechanism.
J.Med.Chem., 66, 2023
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8Q1R
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8Q1Q
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1DMP
 | | STRUCTURE OF HIV-1 PROTEASE COMPLEX | | 分子名称: | HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE | | 著者 | Chang, C.-H. | | 登録日 | 1996-11-01 | | 公開日 | 1997-11-12 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Improved cyclic urea inhibitors of the HIV-1 protease: synthesis, potency, resistance profile, human pharmacokinetics and X-ray crystal structure of DMP 450.
Chem.Biol., 3, 1996
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8T60
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6PAG
 | | Killer cell immunoglobulin-like receptor 2DL3 in complex with HLA-C*07:02 | | 分子名称: | ARG-TYR-ARG-PRO-GLY-THR-VAL-ALA-LEU, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | 著者 | Moradi, S, Rossjohn, J, Vivian, J.P. | | 登録日 | 2019-06-11 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | | 主引用文献 | Structural plasticity of KIR2DL2 and KIR2DL3 enables altered docking geometries atop HLA-C.
Nat Commun, 12, 2021
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6PA1
 | | Killer cell immunoglobulin-like receptor 2DL2 in complex with HLA-C*07:02 | | 分子名称: | ARG-TYR-ARG-PRO-GLY-THR-VAL-ALA-LEU, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | 著者 | Moradi, S, Rossjohn, J, Vivian, J.P. | | 登録日 | 2019-06-11 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | | 主引用文献 | Structural plasticity of KIR2DL2 and KIR2DL3 enables altered docking geometries atop HLA-C.
Nat Commun, 12, 2021
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8GSQ
 | | Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment. | | 分子名称: | (9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, GLYCEROL, Superoxide dismutase [Cu-Zn], ... | | 著者 | Aouti, S, Padmanabhan, B. | | 登録日 | 2022-09-06 | | 公開日 | 2023-06-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-based discovery of an antipsychotic drug, paliperidone, as a modulator of human superoxide dismutase 1: a potential therapeutic target in amyotrophic lateral sclerosis.
Acta Crystallogr D Struct Biol, 79, 2023
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7DC8
 | | Crystal structure of Switch Ab Fab and hIL6R in complex with ATP | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Interleukin-6 receptor subunit alpha, SULFATE ION, ... | | 著者 | Kadono, S, Fukami, T.A, Kawauchi, H, Torizawa, T, Mimoto, F. | | 登録日 | 2020-10-23 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.757 Å) | | 主引用文献 | Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment.
Cell Rep, 33, 2020
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7DC7
 | | Crystal structure of D12 Fab-ATP complex | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, D12 Fab heavy chain, D12 Fab light chain | | 著者 | Kawauchi, H, Fukami, T.A, Tatsumi, K, Torizawa, T, Mimoto, F. | | 登録日 | 2020-10-23 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment.
Cell Rep, 33, 2020
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8HUB
 | | AMP deaminase 2 in complex with an inhibitor | | 分子名称: | 3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide, AMP deaminase 2, ZINC ION | | 著者 | Adachi, T, Doi, S. | | 登録日 | 2022-12-23 | | 公開日 | 2023-01-18 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Bioorg.Med.Chem.Lett., 80, 2023
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