5XSR
 
 | | novel orally efficacious inhibitors complexed with PARP1 | | Descriptor: | 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Liu, Q, Xu, Y. | | Deposit date: | 2017-06-15 | | Release date: | 2018-04-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Eur J Med Chem, 145, 2018
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6LOM
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4O1I
 | | Crystal Structure of the regulatory domain of MtbGlnR | | Descriptor: | Transcriptional regulatory protein | | Authors: | Lin, W, Wang, C, Zhang, P. | | Deposit date: | 2013-12-16 | | Release date: | 2014-04-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Atypical OmpR/PhoB Subfamily Response Regulator GlnR of Actinomycetes Functions as a Homodimer, Stabilized by the Unphosphorylated Conserved Asp-focused Charge Interactions
J.Biol.Chem., 289, 2014
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4O1H
 | | Crystal Structure of the regulatory domain of AmeGlnR | | Descriptor: | Transcription regulator GlnR | | Authors: | Lin, W, Wang, C, Zhang, P. | | Deposit date: | 2013-12-16 | | Release date: | 2014-04-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Atypical OmpR/PhoB Subfamily Response Regulator GlnR of Actinomycetes Functions as a Homodimer, Stabilized by the Unphosphorylated Conserved Asp-focused Charge Interactions
J.Biol.Chem., 289, 2014
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8WHZ
 | | BA.2.86 RBD in complex with hACE2 (local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Processed angiotensin-converting enzyme 2, ... | | Authors: | Yue, C, Liu, P. | | Deposit date: | 2023-09-23 | | Release date: | 2024-06-26 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.93 Å) | | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
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8WHU
 | | Spike Trimer of BA.2.86 in complex with two hACE2s | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Processed angiotensin-converting enzyme 2, ... | | Authors: | Yue, C, Liu, P. | | Deposit date: | 2023-09-23 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
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8WHW
 | | Spike Trimer of BA.2.86 with single RBD up | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Yue, C, Liu, P. | | Deposit date: | 2023-09-23 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.85 Å) | | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
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8WHV
 | | Spike Trimer of BA.2.86 with three RBDs down | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Yue, C, Liu, P. | | Deposit date: | 2023-09-23 | | Release date: | 2024-07-03 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
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8WHS
 | | Spike Trimer of BA.2.86 in complex with one hACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Processed angiotensin-converting enzyme 2, ... | | Authors: | Yue, C, Liu, P. | | Deposit date: | 2023-09-23 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.33 Å) | | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
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9BG0
 | | Tri-complex of Daraxonrasib (RMC-6236), NRAS WT, and CypA | | Descriptor: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase NRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Bieder, R, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2025-03-19 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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9BG3
 | | Tri-complex of Daraxonrasib (RMC-6236), NRAS Q61K, and CypA | | Descriptor: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, CHLORIDE ION, GTPase NRas, ... | | Authors: | Tomlinson, A.C.A, Bieder, R, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2025-03-19 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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9JMZ
 | | Cryo-EM structure of a human-infecting bovine influenza H5N1 hemagglutinin complexed with avian receptor analog LSTa | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | | Authors: | Wang, H.C, Han, P, Song, H, Gao, G.F. | | Deposit date: | 2024-09-22 | | Release date: | 2025-01-22 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | Receptor binding, structure, and tissue tropism of cattle-infecting H5N1 avian influenza virus hemagglutinin.
Cell, 188, 2025
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6RZ3
 | | Crystal structure of a complex between the DNA-binding domain of p53 and the carboxyl-terminal conserved region of iASPP | | Descriptor: | Cellular tumor antigen p53, RelA-associated inhibitor, ZINC ION | | Authors: | Chen, S, Ren, J, Jones, E.Y, Lu, X. | | Deposit date: | 2019-06-12 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (4.23 Å) | | Cite: | iASPP mediates p53 selectivity through a modular mechanism fine-tuning DNA recognition.
Proc.Natl.Acad.Sci.USA, 116, 2019
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9JN0
 | | Cryo-EM structure of a human-infecting bovine influenza H5N1 hemagglutinin complexed with human receptor analog LSTc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | | Authors: | Wang, H.C, Han, P, Song, H, Gao, G.F. | | Deposit date: | 2024-09-22 | | Release date: | 2025-01-22 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Receptor binding, structure, and tissue tropism of cattle-infecting H5N1 avian influenza virus hemagglutinin.
Cell, 188, 2025
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5Q0E
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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4TVZ
 | | Crystal Structure of SCARB2 in Neural Condition (pH7.5) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Scavenger receptor class B member 2, ... | | Authors: | Dang, M.H, Wang, X.X, Rao, Z.H. | | Deposit date: | 2014-06-29 | | Release date: | 2015-07-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.006 Å) | | Cite: | Molecular mechanism of SCARB2-mediated attachment and uncoating of EV71
Protein Cell, 5, 2014
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4TW0
 | | Crystal Structure of SCARB2 in Acidic Condition (pH4.8) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dang, M.H, Wang, X.X, Rao, Z.H. | | Deposit date: | 2014-06-29 | | Release date: | 2015-07-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.648 Å) | | Cite: | Molecular mechanism of SCARB2-mediated attachment and uncoating of EV71
Protein Cell, 5, 2014
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3RY7
 | | Crystal Structure of Sa239 | | Descriptor: | GLYCEROL, Ribokinase | | Authors: | Li, J, Wu, M, Wang, L, Zang, J. | | Deposit date: | 2011-05-11 | | Release date: | 2012-04-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of Sa239 reveals the structural basis for the activation of ribokinase by monovalent cations.
J.Struct.Biol., 177, 2012
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5QCN
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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6LQD
 | | Structure of Enterovirus 71 in complex with NLD-22 | | Descriptor: | 1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one, Capsid protein VP1, Capsid protein VP2, ... | | Authors: | Zhang, M, Sun, Y, Wang, X, Guo, Y, Rao, Z. | | Deposit date: | 2020-01-13 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.264 Å) | | Cite: | Design, Synthesis, and Evaluation of Novel Enterovirus 71 Inhibitors as Therapeutic Drug Leads for the Treatment of Human Hand, Foot, and Mouth Disease.
J.Med.Chem., 63, 2020
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3KDU
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3KDT
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9BGC
 | | Tri-complex of Daraxonrasib (RMC-6236), KRAS G12R, and CypA | | Descriptor: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Bieder, R, Bar Ziv, T, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2025-03-19 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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9BG5
 | | Tri-complex of Daraxonrasib (RMC-6236), KRAS G13D, and CypA | | Descriptor: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Bieder, R, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2025-03-19 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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8HLC
 | | S protein of SARS-CoV-2 in complex with 3711 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, Y.Y, Guo, Y.Y, Zhou, Q. | | Deposit date: | 2022-11-29 | | Release date: | 2024-06-05 | | Last modified: | 2025-04-16 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Defining the features and structure of neutralizing antibody targeting the silent face of the SARS-CoV-2 spike N-terminal domain.
MedComm (2020), 5, 2024
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