8I7U
 
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7K24
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5UOQ
 | | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31) | | 分子名称: | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile, GLYCEROL, INTEGRASE, ... | | 著者 | Klein, D.J. | | 登録日 | 2017-02-01 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
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7YB7
 | | anti-apoptotic protein BCL-2-M12 | | 分子名称: | Apoptosis regulator Bcl-2,Bcl-2-like protein 1, N-(2-acetamidoethyl)-4-(4,5-dihydro-1,3-thiazol-2-yl)benzamide, cp2 peptide | | 著者 | Li, F.W, Liu, C, Wu, D.L. | | 登録日 | 2022-06-29 | | 公開日 | 2023-11-15 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Cyclic peptides discriminate BCL-2 and its clinical mutants from BCL-X L by engaging a single-residue discrepancy.
Nat Commun, 15, 2024
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5NPS
 | | The human O-GlcNAc transferase in complex with a bisubstrate inhibitor | | 分子名称: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate | | 著者 | Rafie, K, van Aalten, D. | | 登録日 | 2017-04-18 | | 公開日 | 2018-05-16 | | 最終更新日 | 2023-03-15 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Thio-Linked UDP-Peptide Conjugates as O-GlcNAc Transferase Inhibitors.
Bioconjug. Chem., 29, 2018
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5DA5
 | | Crystal structure of Rhodospirillum rubrum Rru_A0973 | | 分子名称: | CALCIUM ION, FE (III) ION, GLYCOLIC ACID, ... | | 著者 | He, D, Vanden Hehier, S, Georgiev, A, Altenbach, K, Tarrant, E, Mackay, C.L, Waldron, K.J, Clarke, D.J, Marles-Wright, J. | | 登録日 | 2015-08-19 | | 公開日 | 2016-08-10 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.064 Å) | | 主引用文献 | Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartments.
Elife, 5, 2016
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6T2O
 | | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, Glycosyl hydrolase family 16 | | 著者 | Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N. | | 登録日 | 2019-10-09 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown.
Nat Commun, 11, 2020
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7K97
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7S9Y
 | | Helicobacter Hepaticus CcsBA Open Conformation | | 分子名称: | Cytochrome c biogenesis protein, HEME B/C, PHOSPHATIDYLETHANOLAMINE | | 著者 | Mendez, D.L, Lowder, E.P, Tillman, D.E, Sutherland, M.C, Collier, A.L, Rau, M.J, Fitzpatrick, J.A, Kranz, R.G. | | 登録日 | 2021-09-21 | | 公開日 | 2021-12-22 | | 最終更新日 | 2024-06-05 | | 実験手法 | ELECTRON MICROSCOPY (3.56 Å) | | 主引用文献 | Cryo-EM of CcsBA reveals the basis for cytochrome c biogenesis and heme transport.
Nat.Chem.Biol., 18, 2022
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6YX1
 | | Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | | 分子名称: | 2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid, ARGININE, LEUCINE, ... | | 著者 | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Lian, L.J, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | | 登録日 | 2020-04-30 | | 公開日 | 2021-01-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Chem Sci, 12, 2021
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7K9P
 | | Room temperature structure of NSP15 Endoribonuclease from SARS CoV-2 solved using SFX. | | 分子名称: | CITRIC ACID, Uridylate-specific endoribonuclease | | 著者 | Botha, S, Jernigan, R, Chen, J, Coleman, M.A, Frank, M, Grant, T.D, Hansen, D.T, Ketawala, G, Logeswaran, D, Martin-Garcia, J, Nagaratnam, N, Raj, A.L.L.X, Shelby, M, Yang, J.-H, Yung, M.C, Fromme, P. | | 登録日 | 2020-09-29 | | 公開日 | 2020-10-21 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Room-temperature structural studies of SARS-CoV-2 protein NendoU with an X-ray free-electron laser.
Structure, 2022
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5KMF
 | | Structure of CavAb in complex with nimodipine | | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein, ... | | 著者 | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | | 登録日 | 2016-06-26 | | 公開日 | 2016-08-31 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs.
Nature, 537, 2016
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6GBK
 | | Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, Parathion hydrolase, ... | | 著者 | Khersonsky, O, Lipsh, R, Avizemer, Z, Goldsmith, M, Ashani, Y, Leader, H, Dym, O, Rogotner, S, Trudeau, D, Tawfik, D.S, Fleishman, S.J. | | 登録日 | 2018-04-15 | | 公開日 | 2018-10-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Automated Design of Efficient and Functionally Diverse Enzyme Repertoires.
Mol. Cell, 72, 2018
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6ULN
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5L7V
 | | Crystal Structure of BvGH123 with bond transition state analog Galthiazoline. | | 分子名称: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, glycoside hydrolase | | 著者 | Roth, C, Petricevic, M, John, A, Goddard-Borger, E.D, Davies, G.J, Williams, S.J. | | 登録日 | 2016-06-03 | | 公開日 | 2017-03-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural and mechanistic insights into a Bacteroides vulgatus retaining N-acetyl-beta-galactosaminidase that uses neighbouring group participation.
Chem. Commun. (Camb.), 52, 2016
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8P4Q
 | | Structure of the IMP dehydrogenase related protein GUAB3 from Synechocystis PCC 6803 | | 分子名称: | IMP dehydrogenase subunit, INOSINIC ACID, XANTHOSINE-5'-MONOPHOSPHATE | | 著者 | Hernandez-Gomez, A, Fernandez-Justel, D, Buey, R.M. | | 登録日 | 2023-05-23 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | GuaB3, an overlooked enzyme in cyanobacteria's toolbox that sheds light on IMP dehydrogenase evolution.
Structure, 31, 2023
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5KPK
 | | Glycogen Synthase Kinase 3 beta Complexed with BRD0209 | | 分子名称: | (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | 著者 | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | | 登録日 | 2016-07-04 | | 公開日 | 2018-03-14 | | 最終更新日 | 2018-03-21 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
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6GBJ
 | | Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions | | 分子名称: | 1,2-ETHANEDIOL, FORMIC ACID, Parathion hydrolase, ... | | 著者 | Khersonsky, O, Lipsh, R, Avizemer, Z, Goldsmith, M, Ashani, Y, Leader, H, Dym, O, Rogotner, S, Trudeau, D, Tawfik, D.S, Fleishman, S.J. | | 登録日 | 2018-04-15 | | 公開日 | 2018-10-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Automated Design of Efficient and Functionally Diverse Enzyme Repertoires.
Mol. Cell, 72, 2018
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8W3W
 | | Crystal structure of IRAK4 in complex with compound 4 | | 分子名称: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Han, S, Knafels, J.D. | | 登録日 | 2024-02-22 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.976 Å) | | 主引用文献 | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Acs Med.Chem.Lett., 15, 2024
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6HUJ
 | | CryoEM structure of human full-length heteromeric alpha1beta3gamma2L GABA(A)R in complex with picrotoxin, GABA and megabody Mb38. | | 分子名称: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GAMMA-AMINO-BUTANOIC ACID, ... | | 著者 | Masiulis, S, Desai, R, Uchanski, T, Serna Martin, I, Laverty, D, Karia, D, Malinauskas, T, Jasenko, Z, Pardon, E, Kotecha, A, Steyaert, J, Miller, K.W, Aricescu, A.R. | | 登録日 | 2018-10-08 | | 公開日 | 2019-01-02 | | 最終更新日 | 2023-11-15 | | 実験手法 | ELECTRON MICROSCOPY (3.04 Å) | | 主引用文献 | GABAAreceptor signalling mechanisms revealed by structural pharmacology.
Nature, 565, 2019
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8JAK
 | | Human MCC in MCCU state | | 分子名称: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, Methylcrotonoyl-CoA carboxylase beta chain, mitochondrial, ... | | 著者 | Liu, D.S, Su, J.Y, Tian, X.Y. | | 登録日 | 2023-05-06 | | 公開日 | 2024-05-15 | | 実験手法 | ELECTRON MICROSCOPY (2.52 Å) | | 主引用文献 | Human MCC in BCCP-BCS state
To Be Published
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8JAW
 | | Human MCC in MCCD state | | 分子名称: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, Methylcrotonoyl-CoA carboxylase beta chain, mitochondrial, ... | | 著者 | Liu, D.S, Su, J.Y, Tian, X.Y. | | 登録日 | 2023-05-07 | | 公開日 | 2024-05-15 | | 実験手法 | ELECTRON MICROSCOPY (2.51 Å) | | 主引用文献 | Human MCC in BCCP-CTS state
To Be Published
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4X8F
 | | Vibrio cholerae O395 Ribokinase in apo form | | 分子名称: | Ribokinase | | 著者 | Paul, R, Patra, M.D, Sen, U. | | 登録日 | 2014-12-10 | | 公開日 | 2015-01-21 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Crystal Structure of Apo and Ligand
Bound Vibrio choleraeRibokinase (Vc-RK):
Role of Monovalent Cation Induced Activation
and Structural Flexibility in Sugar
Phosphorylation
Adv Exp Med Biol., 842, 2015
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6B6P
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6WDV
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