7SHP
 
 | | Crystal structure of hSTING in complex with c[2',3'-(ribo-2'-G, xylo-3'-A)-MP](RJ244) | | Descriptor: | (2S,5R,7R,8R,10S,12aR,14R,15R,15aR,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Xie, W, Lama, L, Yang, X.J, Kuryavyi, V, Nudelman, I, Glickman, J.F, Jones, R.A, Tuschl, T, Patel, D.J. | | Deposit date: | 2021-10-11 | | Release date: | 2022-10-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Arabinose- and xylose-modified analogs of 2',3'-cGAMP act as STING agonists.
Cell Chem Biol, 2023
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7SHO
 | | Crystal structure of hSTING in complex with c[2',3'-(ara-2'-G, ribo-3'-A)-MP] (RJ242) | | Descriptor: | (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Xie, W, Lama, L, Yang, X.J, Kuryavyi, V, Nudelman, I, Glickman, J.F, Jones, R.A, Tuschl, T, Patel, D.J. | | Deposit date: | 2021-10-10 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Arabinose- and xylose-modified analogs of 2',3'-cGAMP act as STING agonists.
Cell Chem Biol, 2023
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8X90
 | | P/Q type calcium channel | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE], 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, N, Li, Z, Cong, Y, Wu, T, Wang, T. | | Deposit date: | 2023-11-29 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Structural basis for different omega-agatoxin IVA sensitivities of the P-type and Q-type Ca v 2.1 channels.
Cell Res., 34, 2024
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8X93
 | | P/Q type calcium channel in complex with omega-Agatoxin IVA | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, N, Li, Z, Cong, Y, Wu, T, Wang, T. | | Deposit date: | 2023-11-29 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.92 Å) | | Cite: | Structural basis for different omega-agatoxin IVA sensitivities of the P-type and Q-type Ca v 2.1 channels.
Cell Res., 34, 2024
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8X91
 | | P/Q type calcium channel in complex with omega-conotoxin MVIIC | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, N, Li, Z, Cong, Y, Wu, T, Wang, T. | | Deposit date: | 2023-11-29 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.11 Å) | | Cite: | Structural basis for different omega-agatoxin IVA sensitivities of the P-type and Q-type Ca v 2.1 channels.
Cell Res., 34, 2024
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3VMT
 | | Crystal structure of Staphylococcus aureus membrane-bound transglycosylase in complex with a Lipid II analog | | Descriptor: | MAGNESIUM ION, Monofunctional glycosyltransferase, [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate | | Authors: | Huang, C.Y, Shih, H.W, Lin, L.Y, Tien, Y.W, Cheng, T.J.R, Cheng, W.C, Wong, C.H, Ma, C. | | Deposit date: | 2011-12-15 | | Release date: | 2012-04-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Crystal structure of Staphylococcus aureus transglycosylase in complex with a lipid II analog and elucidation of peptidoglycan synthesis mechanism
Proc.Natl.Acad.Sci.USA, 109, 2012
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3U3U
 | | Crystal structure of the tablysin-15-leukotriene E4 complex | | Descriptor: | (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid, CITRIC ACID, PRASEODYMIUM ION, ... | | Authors: | Andersen, J.F. | | Deposit date: | 2011-10-06 | | Release date: | 2012-02-15 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of protein having inhibitory disintegrin and leukotriene scavenging functions contained in single domain.
J.Biol.Chem., 287, 2012
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3W55
 | | The structure of ERK2 in complex with FR148083 | | Descriptor: | (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Mitogen-activated protein kinase 1 | | Authors: | Ohori, M, Kinoshita, T. | | Deposit date: | 2013-01-21 | | Release date: | 2013-02-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Role of a cysteine residue in the active site of ERK and the MAPKK family
Biochem.Biophys.Res.Commun., 353, 2007
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6DIR
 | | Crystal structure of HCV NS3/4A protease in complex with P4-P5-2 (AJ-67) | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5H)-carboxamide, NS3 protease, SULFATE ION, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.751 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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6DIV
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-2 (AJ-67) | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5H)-carboxamide, GLYCEROL, NS3 protease, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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6DIQ
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6DIW
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (AJ-71) | | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]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-6- yl]carbamate, GLYCEROL, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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7L7P
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7L7O
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR04-49 | | Descriptor: | (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]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-6-yl]carbamate, 1,2-ETHANEDIOL, NS3/4A protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2020-12-29 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants.
J.Med.Chem., 64, 2021
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7L7N
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR02-59 | | Descriptor: | 1,2-ETHANEDIOL, 1-(trifluoromethyl)cyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]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-6-yl]carbamate, NS3 protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2020-12-29 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants.
J.Med.Chem., 64, 2021
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7L7L
 | | Crystal structure of HCV NS3/4A D168A protease in complex with NR01-129 | | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]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-6-yl]carbamate, 1,2-ETHANEDIOL, NS3/4A protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2020-12-29 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants.
J.Med.Chem., 64, 2021
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6DIT
 | | Crystal structure of HCV NS3/4A protease in complex with P4-2 (JZ01-19) | | Descriptor: | NS3 protease, ZINC ION, pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.789 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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6DVR
 | | Crystal structure of human CARM1 with (R)-SKI-72 | | Descriptor: | (2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name), 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Histone-arginine methyltransferase CARM1, ... | | Authors: | Dong, A, Zeng, H, Hutchinson, A, Seitova, A, Luo, M, Cai, X.C, Ke, W, Wang, J, Shi, C, Zheng, W, Lee, J.P, Ibanez, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-25 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of human CARM1 with (R)-SKI-72
to be published
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8PK5
 | | INTS13-INTS14 complex with ZNF609 | | Descriptor: | Integrator complex subunit 13, Integrator complex subunit 14,Zinc finger protein 609, MAGNESIUM ION | | Authors: | Sabath, K, Jonas, S. | | Deposit date: | 2023-06-25 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Basis of gene-specific transcription regulation by the Integrator complex.
Mol.Cell, 84, 2024
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7TH7
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B23 | | Descriptor: | 3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | Deposit date: | 2022-01-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
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8QQY
 | | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide, Ephrin type-A receptor 2 | | Authors: | Zhubi, R, Gerninghaus, J, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-06 | | Release date: | 2023-11-22 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | IPP/CNRS-A017: A chemical probe for human dihydroorotate dehydrogenase (hDHODH)
Curr Res Chem Biol, 2, 2022
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7MIY
 | | Human N-type voltage-gated calcium channel Cav2.2 at 3.1 Angstrom resolution | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yan, N, Gao, S, Yao, X. | | Deposit date: | 2021-04-18 | | Release date: | 2021-07-07 | | Last modified: | 2021-08-18 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure of human Ca v 2.2 channel blocked by the painkiller ziconotide.
Nature, 596, 2021
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7MOS
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | | Descriptor: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.704 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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6EEB
 | | Calmodulin in complex with malbrancheamide | | Descriptor: | (5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ... | | Authors: | Beyett, T.S, Fraley, A.E, Tesmer, J.J.G. | | Deposit date: | 2018-08-13 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
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7THS
 | | Macrocyclic plasmin inhibitor | | Descriptor: | (2S)-butane-1,2-diol, (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide, Plasminogen, ... | | Authors: | Guojie, W. | | Deposit date: | 2022-01-12 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors.
Chemmedchem, 18, 2023
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