6KK6
| Crystal structure of Zika NS2B-NS3 protease with compound 16 | 分子名称: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, NS3 protease, ... | 著者 | Quek, J.P. | 登録日 | 2019-07-23 | 公開日 | 2020-06-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
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6KK5
| Crystal structure of Zika NS2B-NS3 protease with compound 15 | 分子名称: | 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, Serine protease subunit NS2B | 著者 | Quek, J.P. | 登録日 | 2019-07-23 | 公開日 | 2020-06-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
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6KK4
| Crystal structure of Zika NS2B-NS3 protease with compound 9 | 分子名称: | 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine, GLYCEROL, NS3 protease, ... | 著者 | Quek, J.P. | 登録日 | 2019-07-23 | 公開日 | 2020-06-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
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6M6X
| Oridonin in complex with CRM1#-Ran-RanBP1 | 分子名称: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | 著者 | Sun, Q, Lei, Y. | 登録日 | 2020-03-16 | 公開日 | 2021-03-17 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | Novel Mechanistic Observations and NES-Binding Groove Features Revealed by the CRM1 Inhibitors Plumbagin and Oridonin. J.Nat.Prod., 84, 2021
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6N4N
| Crystal structure of the designed protein DNCR2/danoprevir/NS3a complex | 分子名称: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS3 protease, Rosetta-designed danoprevir/NS3a complex reader 2, ... | 著者 | Wang, Z, Foight, G.W, Baker, D, Maly, D.J. | 登録日 | 2018-11-19 | 公開日 | 2019-09-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Multi-input chemical control of protein dimerization for programming graded cellular responses. Nat.Biotechnol., 37, 2019
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6MPT
| TagT bound to LI-WTA | 分子名称: | 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose, CHLORIDE ION, Polyisoprenyl-teichoic acid--peptidoglycan teichoic acid transferase TagT | 著者 | Owens, T.W, Schaefer, K, Kahne, D, Walker, S. | 登録日 | 2018-10-08 | 公開日 | 2018-10-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.649 Å) | 主引用文献 | Substrate Preferences Establish the Order of Cell Wall Assembly in Staphylococcus aureus. J. Am. Chem. Soc., 140, 2018
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6LXA
| X-ray structure of human PPARalpha ligand binding domain-eicosapentaenoic acid (EPA) co-crystals obtained by delipidation and cross-seeding | 分子名称: | 5,8,11,14,17-EICOSAPENTAENOIC ACID, GLYCEROL, Peroxisome proliferator-activated receptor alpha | 著者 | Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I. | 登録日 | 2020-02-10 | 公開日 | 2020-11-11 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6MPS
| TagT bound to LIIa-WTA | 分子名称: | 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Owens, T.W, Schaefer, K, Kahne, D, Walker, S. | 登録日 | 2018-10-08 | 公開日 | 2018-10-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Substrate Preferences Establish the Order of Cell Wall Assembly in Staphylococcus aureus. J. Am. Chem. Soc., 140, 2018
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6LOP
| Crystal Structure of Class IB terpene synthase bound with geranylgeraniol | 分子名称: | (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol, Tetraprenyl-beta-curcumene synthase | 著者 | Fujihashi, M, Inagi, H, Miki, K. | 登録日 | 2020-01-07 | 公開日 | 2020-11-18 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Characterization of Class IB Terpene Synthase: The First Crystal Structure Bound with a Substrate Surrogate. Acs Chem.Biol., 15, 2020
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6LOX
| Crystal Structure of human glutaminase with macrocyclic inhibitor | 分子名称: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | 著者 | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | 登録日 | 2020-01-07 | 公開日 | 2021-01-13 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site. J.Med.Chem., 64, 2021
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6LOG
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6NR3
| Cryo-EM structure of the TRPM8 ion channel in complex with high occupancy icilin, PI(4,5)P2, and calcium | 分子名称: | (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate, CALCIUM ION, Icilin, ... | 著者 | Yin, Y, Le, S.C, Hsu, A.L, Borgnia, M.J, Yang, H, Lee, S.-Y. | 登録日 | 2019-01-22 | 公開日 | 2019-02-20 | 最終更新日 | 2019-12-18 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | Structural basis of cooling agent and lipid sensing by the cold-activated TRPM8 channel. Science, 363, 2019
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7VLG
| Crystal structure of Zika NS2B-NS3 protease with compound MI2201 | 分子名称: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, SULFATE ION, ... | 著者 | Quek, J.P. | 登録日 | 2021-10-02 | 公開日 | 2022-08-10 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.771 Å) | 主引用文献 | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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7VLH
| Crystal structure of Zika NS2B-NS3 protease with compound MI2219 | 分子名称: | 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine, NS3 protease, SULFATE ION, ... | 著者 | Quek, J.P. | 登録日 | 2021-10-02 | 公開日 | 2022-08-10 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.621 Å) | 主引用文献 | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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6QRI
| Structure of rabbit G-actin in complex with chivosazole A | 分子名称: | (2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | 著者 | Schneider, S, Wang, S, Zahler, S. | 登録日 | 2019-02-19 | 公開日 | 2019-07-03 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Chivosazole A Modulates Protein-Protein Interactions of Actin. J.Nat.Prod., 82, 2019
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7W5O
| Crystal structure of ERK2 with an allosteric inhibitor | 分子名称: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Yoshida, M, Kinoshita, T. | 登録日 | 2021-11-30 | 公開日 | 2022-02-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Identification of a novel target site for ATP-independent ERK2 inhibitors. Biochem.Biophys.Res.Commun., 593, 2022
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7ZK9
| ABCB1 L971C mutant (mABCB1) in the inward facing state | 分子名称: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ATP-dependent translocase ABCB1 | 著者 | Parey, K, Januliene, D, Gewering, T, Zhang, Q, Moeller, A. | 登録日 | 2022-04-12 | 公開日 | 2023-04-26 | 最終更新日 | 2024-03-20 | 実験手法 | ELECTRON MICROSCOPY (4.3 Å) | 主引用文献 | Tracing the substrate translocation mechanism in P-glycoprotein. Elife, 12, 2024
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7WSB
| The ternary complex structure of FtmOx1 with a-ketoglutarate and 13-oxo-fumitremorgin B | 分子名称: | 13-Oxofumitremorgin B, 2-OXOGLUTARIC ACID, COBALT (II) ION, ... | 著者 | Wang, J, Wang, X.Y, Wang, Y.Y, Yan, W.P. | 登録日 | 2022-01-28 | 公開日 | 2022-07-06 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.87 Å) | 主引用文献 | Dissecting the Mechanism of the Nonheme Iron Endoperoxidase FtmOx1 Using Substrate Analogues. Jacs Au, 2, 2022
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7ZK8
| ABCB1 L971C mutant (mABCB1) in the outward facing state bound to AAC | 分子名称: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ... | 著者 | Parey, K, Januliene, D, Gewering, T, Moeller, A. | 登録日 | 2022-04-12 | 公開日 | 2023-04-26 | 最終更新日 | 2024-03-20 | 実験手法 | ELECTRON MICROSCOPY (3 Å) | 主引用文献 | Tracing the substrate translocation mechanism in P-glycoprotein. Elife, 12, 2024
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7W3Q
| Crystal structure of RORgamma in complex with natural inverse agonist | 分子名称: | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2 | 著者 | Tian, S.Y, Li, Y. | 登録日 | 2021-11-25 | 公開日 | 2022-12-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structure of RORgamma in complex with natural inverse agonist To Be Published
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7W3P
| Crystal structure of RORgamma in complex with natural inverse agonist | 分子名称: | (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol, Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2 | 著者 | Tian, S.Y, Li, Y. | 登録日 | 2021-11-25 | 公開日 | 2022-12-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Crystal structure of RORgamma in complex with natural inverse agonist To Be Published
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7VZR
| Structure of the Acidobacteria homodimeric reaction center bound with cytochrome c (the smaller form) | 分子名称: | BACTERIOCHLOROPHYLL A, CALCIUM ION, CHLOROPHYLL A, ... | 著者 | Huang, G.Q, Dong, S.S, Qin, X.C, Sui, S.F. | 登録日 | 2021-11-16 | 公開日 | 2022-12-28 | 最終更新日 | 2024-06-26 | 実験手法 | ELECTRON MICROSCOPY (2.22 Å) | 主引用文献 | Structure of the Acidobacteria homodimeric reaction center bound with cytochrome c Nat Commun, 13, 2022
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7WET
| Crystal structure of Peroxiredoxin I in complex with the inhibitor Cela | 分子名称: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, Peroxiredoxin-1 | 著者 | Zhang, H, Luo, C. | 登録日 | 2021-12-24 | 公開日 | 2022-12-28 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Celastrol suppresses colorectal cancer via covalent targeting peroxiredoxin 1. Signal Transduct Target Ther, 8, 2023
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8AGB
| Structure of yeast oligosaccharylransferase complex with lipid-linked oligosaccharide bound | 分子名称: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Ramirez, A.S, de Capitani, M, Pesciullesi, G, Kowal, J, Bloch, J.S, Irobalieva, R.N, Aebi, M, Reymond, J.L, Locher, K.P. | 登録日 | 2022-07-19 | 公開日 | 2022-12-07 | 最終更新日 | 2023-10-18 | 実験手法 | ELECTRON MICROSCOPY (3 Å) | 主引用文献 | Molecular basis for glycan recognition and reaction priming of eukaryotic oligosaccharyltransferase. Nat Commun, 13, 2022
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8AAD
| Two carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | 分子名称: | 16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene, DNA TAGGGTTAGGGT, POTASSIUM ION | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | 登録日 | 2022-07-01 | 公開日 | 2022-12-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis. Int J Mol Sci, 23, 2022
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