6H28
 
 | | Structure of S70A BlaC from Mycobacterium tuberculosis obtained from crystals produced in the absence of DTT | | 分子名称: | Beta-lactamase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | 著者 | Tassoni, R, Pannu, N.S, Ubbink, M. | | 登録日 | 2018-07-13 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | New Conformations of Acylation Adducts of Inhibitors of beta-Lactamase from Mycobacterium tuberculosis.
Biochemistry, 58, 2019
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4AN3
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, ... | | 著者 | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | 登録日 | 2012-03-15 | | 公開日 | 2012-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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4AOF
 | | Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma | | 分子名称: | N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | 著者 | Bergamini, G, Bell, K, Shimamura, S, Werner, T, Cansfield, A, Muller, K, Perrin, J, Rau, C, Ellard, K, Hopf, C, Doce, C, Leggate, D, Mangano, R, Mathieson, T, OMahony, A, Plavec, I, Rharbaoui, F, Reinhard, F, Savitski, M.M, Ramsden, N, Hirsch, E, Drewes, G, Rausch, O, Bantscheff, M, Neubauer, G. | | 登録日 | 2012-03-26 | | 公開日 | 2012-05-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | A Selective Inhibitor Reveals Pi3Kgamma Dependence of T(H)17 Cell Differentiation.
Nat.Chem.Biol., 8, 2012
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4AA6
 | | The oestrogen receptor recognizes an imperfectly palindromic response element through an alternative side-chain conformation | | 分子名称: | 5'-D(*CP*TP*AP*AP*GP*TP*CP*AP*CP*AP*GP*TP*GP*AP *CP*CP*TP*G)-3', 5'-D(*TP*CP*AP*GP*GP*TP*CP*AP*CP*TP*GP*TP*GP*AP *CP*TP*TP*A)-3', ESTROGEN RECEPTOR, ... | | 著者 | Schwabe, J.W, Chapman, L, Rhodes, D. | | 登録日 | 2011-11-30 | | 公開日 | 2011-12-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The oestrogen receptor recognizes an imperfectly palindromic response element through an alternative side-chain conformation.
Structure, 3, 1995
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7T1D
 | | Human SIRT2 in complex with small molecule 359 | | 分子名称: | 1,2-ETHANEDIOL, 7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline, DIMETHYL SULFOXIDE, ... | | 著者 | Kulp, J.L, Remiszewski, S, Todd, M, Chiang, L.W. | | 登録日 | 2021-12-01 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | An allosteric inhibitor of sirtuin 2 deacetylase activity exhibits broad-spectrum antiviral activity.
J.Clin.Invest., 133, 2023
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7ST5
 | | Structure of Fab CC-95251 in complex with SIRP-alpha | | 分子名称: | 1,2-ETHANEDIOL, Fab CC-95251 anti-SIRP-alpha heavy chain, Fab CC-95251 anti-SIRP-alpha light chain, ... | | 著者 | Fenalti, G. | | 登録日 | 2021-11-12 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery and Preclinical Activity of BMS-986351, an Antibody to SIRP alpha That Enhances Macrophage-mediated Tumor Phagocytosis When Combined with Opsonizing Antibodies.
Cancer Res Commun, 4, 2024
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6H0U
 | | Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor | | 分子名称: | (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide, CHLORIDE ION, GLYCEROL, ... | | 著者 | Marcovich, I, Demitri, N, De Zorzi, R, Storici, P. | | 登録日 | 2018-07-10 | | 公開日 | 2019-05-15 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | A Triazolotriazine-Based Dual GSK-3 beta /CK-1 delta Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition.
Chemmedchem, 14, 2019
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6FGQ
 | | Ligand complex of RORg LBD | | 分子名称: | Nuclear receptor ROR-gamma, methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2018-01-11 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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6D4O
 | | Eubacterium eligens beta-glucuronidase bound to an amoxapine-glucuronide conjugate | | 分子名称: | (5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine, Beta-glucuronidase, CHLORIDE ION, ... | | 著者 | Pellock, S.J, Walton, W.G, Redinbo, M.R. | | 登録日 | 2018-04-18 | | 公開日 | 2018-07-25 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Gut Microbial beta-Glucuronidase Inhibition via Catalytic Cycle Interception.
ACS Cent Sci, 4, 2018
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7D3I
 | | Crystal structure of SARS-CoV-2 main protease in complex with MI-23 | | 分子名称: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase | | 著者 | Zeng, R, Li, Y.S, Qiao, J.X, Wang, Y.F, Yang, S.Y, Lei, J. | | 登録日 | 2020-09-19 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.004 Å) | | 主引用文献 | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
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6FJF
 | | Tubulin-FcMaytansine complex | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Menchon, G, Prota, A.E, Lucena Angell, D, Bucher, P, Mueller, R, Paterson, I, Diaz, J.F, Altmann, K.-H, Steinmetz, M.O. | | 登録日 | 2018-01-22 | | 公開日 | 2018-05-30 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.402 Å) | | 主引用文献 | A fluorescence anisotropy assay to discover and characterize ligands targeting the maytansine site of tubulin.
Nat Commun, 9, 2018
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7CYG
 | | Crystal structure of a cysteine-pair mutant (Y113C-P190C) of a bacterial bile acid transporter before disulfide bond formation | | 分子名称: | Transporter, sodium/bile acid symporter family | | 著者 | Wang, X, Lyu, Y, Ji, Y, Sun, Z, Zhou, X. | | 登録日 | 2020-09-03 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.198 Å) | | 主引用文献 | An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter.
Acta Crystallogr D Struct Biol, 77, 2021
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4AWP
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6FLD
 | | Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 1 | | 分子名称: | 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, ... | | 著者 | De la Mora, E, Santoni, G, de Souza, J, Sussman, J, Silman, I, Baati, R, Weik, M, Nachon, F. | | 登録日 | 2018-01-25 | | 公開日 | 2018-08-29 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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6DE4
 | | Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | | 分子名称: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Hajian, B, Wright, D. | | 登録日 | 2018-05-11 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.411 Å) | | 主引用文献 | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
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7DM1
 | | crystal structure of the M.tuberculosis phosphate ABC transport receptor PstS-1 in complex with Fab p4-36 | | 分子名称: | PHOSPHATE ION, Phosphate-binding protein PstS 1, heavy chain, ... | | 著者 | Ma, B, Freund, N, Xiang, Y. | | 登録日 | 2020-12-01 | | 公開日 | 2020-12-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Human antibodies targeting a Mycobacterium transporter protein mediate protection against tuberculosis.
Nat Commun, 12, 2021
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6FIB
 | | Structure of human 4-1BB ligand | | 分子名称: | Tumor necrosis factor ligand superfamily member 9, Tumor necrosis factor ligand superfamily member 9,4-1BBL -CH/CL fusion, Tumor necrosis factor ligand superfamily member 9,Uncharacterized protein | | 著者 | Joseph, C, Claus, C, Ferrara, C, von Hirschheydt, T, Prince, C, Funk, D, Klein, C, Benz, J. | | 登録日 | 2018-01-17 | | 公開日 | 2019-03-13 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Tumor-targeted 4-1BB agonists for combination with T cell bispecific antibodies as off-the-shelf therapy.
Sci Transl Med, 11, 2019
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7D42
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6FJ3
 | | High resolution crystal structure of parathyroid hormone 1 receptor in complex with a peptide agonist. | | 分子名称: | ACETIC ACID, CHLORIDE ION, OLEIC ACID, ... | | 著者 | Ehrenmann, J, Schoppe, J, Klenk, C, Rappas, M, Kummer, L, Dore, A.S, Pluckthun, A. | | 登録日 | 2018-01-19 | | 公開日 | 2018-11-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | High-resolution crystal structure of parathyroid hormone 1 receptor in complex with a peptide agonist.
Nat. Struct. Mol. Biol., 25, 2018
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7D4F
 | | Structure of COVID-19 RNA-dependent RNA polymerase bound to suramin | | 分子名称: | 8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid, Non-structural protein 7, Non-structural protein 8, ... | | 著者 | Li, Z, Yin, W, Zhou, Z, Yu, X, Xu, H. | | 登録日 | 2020-09-23 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-27 | | 実験手法 | ELECTRON MICROSCOPY (2.57 Å) | | 主引用文献 | Structural basis for inhibition of the SARS-CoV-2 RNA polymerase by suramin.
Nat.Struct.Mol.Biol., 28, 2021
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6DI5
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | | 分子名称: | 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | 著者 | Gardberg, A. | | 登録日 | 2018-05-22 | | 公開日 | 2018-09-05 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
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7DA5
 | | Cryo-EM structure of the human MCT1 D309N mutant in complex with Basigin-2 in the inward-open conformation. | | 分子名称: | Basigin, Monocarboxylate transporter 1 | | 著者 | Wang, N, Jiang, X, Zhang, S, Zhu, A, Yuan, Y, Lei, J, Yan, C. | | 登録日 | 2020-10-14 | | 公開日 | 2020-12-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Structural basis of human monocarboxylate transporter 1 inhibition by anti-cancer drug candidates.
Cell, 184, 2021
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4ODV
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4ODS
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7CYK
 | | Crystal structure of a second cysteine-pair mutant (V110C-I197C) of a bacterial bile acid transporter before disulfide bond formation | | 分子名称: | MERCURY (II) ION, Transporter, sodium/bile acid symporter family | | 著者 | Wang, X, Lyu, Y, Ji, Y, Sun, Z, Zhou, X. | | 登録日 | 2020-09-03 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.785 Å) | | 主引用文献 | An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter.
Acta Crystallogr D Struct Biol, 77, 2021
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