5KYJ
 
 | | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | | Descriptor: | (6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole, Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta | | Authors: | Chen, G, McKeever, B.M. | | Deposit date: | 2016-07-21 | | Release date: | 2016-09-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.
Bioorg.Med.Chem.Lett., 26, 2016
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4ZEC
 | | PBP AccA from A. tumefaciens C58 in complex with agrocin 84 | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter, substrate binding protein (Agrocinopines A and B), ... | | Authors: | El Sahili, A, Morera, S. | | Deposit date: | 2015-04-20 | | Release date: | 2015-08-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens.
Plos Pathog., 11, 2015
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5KYA
 | | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | | Descriptor: | Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta, [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol | | Authors: | Chen, G, McKeever, B.M. | | Deposit date: | 2016-07-21 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.
Bioorg.Med.Chem.Lett., 26, 2016
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4ZEB
 | | PBP AccA from A. tumefaciens C58 in complex with agrocinopine A | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter, substrate binding protein (Agrocinopines A and B), ... | | Authors: | El Sahili, A, Morera, S. | | Deposit date: | 2015-04-20 | | Release date: | 2015-08-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens.
Plos Pathog., 11, 2015
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8BB8
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5GOE
 | | Truncated mitofusin-1, GDP-bound | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Mitofusin-1 | | Authors: | Cao, Y.L, Gao, S. | | Deposit date: | 2016-07-26 | | Release date: | 2017-01-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | MFN1 structures reveal nucleotide-triggered dimerization critical for mitochondrial fusion
Nature, 542, 2017
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5GO4
 | | Truncated mitofusin-1, nucleotide-free | | Descriptor: | Mitofusin-1 | | Authors: | Cao, Y.L, Gao, S. | | Deposit date: | 2016-07-26 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | MFN1 structures reveal nucleotide-triggered dimerization critical for mitochondrial fusion
Nature, 542, 2017
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5GOF
 | | Truncated mitofusin-1, GTP-bound | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Mitofusin-1, ... | | Authors: | Cao, Y.L, Gao, S. | | Deposit date: | 2016-07-26 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | MFN1 structures reveal nucleotide-triggered dimerization critical for mitochondrial fusion
Nature, 542, 2017
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5GOM
 | | Truncated mitofusin-1, transition-like state | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GUANOSINE-5'-DIPHOSPHATE, Mitofusin-1 | | Authors: | Cao, Y.L, Gao, S. | | Deposit date: | 2016-07-27 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.802 Å) | | Cite: | MFN1 structures reveal nucleotide-triggered dimerization critical for mitochondrial fusion
Nature, 542, 2017
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6VKN
 | | BG505 SOSIP.v5.2.N241.N289 in complex with rhesus macaque Fab RM19R | | 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)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cottrell, C.A, Ward, A.B. | | Deposit date: | 2020-01-21 | | Release date: | 2020-08-12 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Targeting HIV Env immunogens to B cell follicles in nonhuman primates through immune complex or protein nanoparticle formulations.
NPJ Vaccines, 5, 2020
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4PH4
 | | The crystal structure of Human VPS34 in complex with PIK-III | | Descriptor: | 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2014-05-04 | | Release date: | 2014-10-29 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Selective VPS34 inhibitor blocks autophagy and uncovers a role for NCOA4 in ferritin degradation and iron homeostasis in vivo.
Nat.Cell Biol., 16, 2014
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6VL6
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6VL5
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4MOT
 | | Structure of Streptococcus pneumonia pare in complex with AZ13072886 | | Descriptor: | 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea, Topoisomerase IV subunit B | | Authors: | Ogg, D, Boriack-Sjodin, P.A. | | Deposit date: | 2013-09-12 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Thiazolopyridone ureas as DNA gyrase B inhibitors: Optimization of antitubercular activity and efficacy.
Bioorg.Med.Chem.Lett., 24, 2014
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4K7F
 | | Newly identified epitope V60 from HBV core protein complexed with HLA-A*0201 | | Descriptor: | Beta-2-microglobulin, Core protein, HLA class I histocompatibility antigen, ... | | Authors: | Meng, S.D, Zhang, Y, Wu, Y, Qi, J.X. | | Deposit date: | 2013-04-17 | | Release date: | 2013-06-05 | | Last modified: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The L60V variation in hepatitis B virus core protein elicits new epitope-specific cytotoxic T lymphocytes and enhances viral replication.
J.Virol., 87, 2013
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5GSX
 | | Mouse MHC class I H-2Kd with a MERS-CoV-derived peptide 142-2 | | Descriptor: | 10-mer peptide from Spike protein, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | | Authors: | Liu, K, Chai, Y, Qi, J, Tan, W, Liu, W.J, Gao, G.F. | | Deposit date: | 2016-08-17 | | Release date: | 2017-06-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Protective T Cell Responses Featured by Concordant Recognition of Middle East Respiratory Syndrome Coronavirus-Derived CD8+ T Cell Epitopes and Host MHC.
J. Immunol., 198, 2017
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5GR7
 | | Mouse MHC class I H-2Kd with a MERS-CoV-derived peptide 37-1 | | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, K-D alpha chain, ... | | Authors: | Liu, K, Chai, Y, Qi, J, Tan, W, Liu, W.J, Gao, G.F. | | Deposit date: | 2016-08-08 | | Release date: | 2017-06-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Protective T Cell Responses Featured by Concordant Recognition of Middle East Respiratory Syndrome Coronavirus-Derived CD8+ T Cell Epitopes and Host MHC.
J. Immunol., 198, 2017
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5GSV
 | | Mouse MHC class I H-2Kd with a MERS-CoV-derived peptide 142-5 | | Descriptor: | 10-mer peptide from Spike protein, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | | Authors: | Liu, K, Chai, Y, Qi, J, Tan, W, Liu, W.J, Gao, G.F. | | Deposit date: | 2016-08-17 | | Release date: | 2017-04-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Protective T Cell Responses Featured by Concordant Recognition of Middle East Respiratory Syndrome Coronavirus-Derived CD8+ T Cell Epitopes and Host MHC.
J. Immunol., 198, 2017
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5GSR
 | | Mouse MHC class I H-2Kd with a MERS-CoV-derived peptide I5A | | Descriptor: | 9-mer peptide from Spike protein, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | | Authors: | Liu, K, Chai, Y, Qi, J, Tan, W, Liu, W.J, Gao, G.F. | | Deposit date: | 2016-08-17 | | Release date: | 2017-04-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Protective T Cell Responses Featured by Concordant Recognition of Middle East Respiratory Syndrome Coronavirus-Derived CD8+ T Cell Epitopes and Host MHC.
J. Immunol., 198, 2017
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5GSB
 | | Mouse MHC class I H-2Kd with a MERS-CoV-derived peptide 37-3 | | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, K-D alpha chain, ... | | Authors: | Liu, K, Chai, Y, Qi, J, Tan, W, Liu, W.J, Gao, G.F. | | Deposit date: | 2016-08-15 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Protective T Cell Responses Featured by Concordant Recognition of Middle East Respiratory Syndrome Coronavirus-Derived CD8+ T Cell Epitopes and Host MHC.
J. Immunol., 198, 2017
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4P0I
 | | Structure of the PBP NocT | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Nopaline-binding periplasmic protein | | Authors: | Vigouroux, A, Morera, S. | | Deposit date: | 2014-02-21 | | Release date: | 2014-10-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Agrobacterium uses a unique ligand-binding mode for trapping opines and acquiring a competitive advantage in the niche construction on plant host.
Plos Pathog., 10, 2014
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8T6F
 | | Crystal structure of human MBP-Myeloid cell leukemia 1 (Mcl-1) in complex with BRD810 inhibitor | | Descriptor: | (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Poncet-Montange, G, Lemke, C.T. | | Deposit date: | 2023-06-15 | | Release date: | 2024-06-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | BRD-810 is a highly selective MCL1 inhibitor with optimized in vivo clearance and robust efficacy in solid and hematological tumor models.
Nat Cancer, 5, 2024
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4PP0
 | | Structure of the PBP NocT-M117N in complex with pyronopaline | | Descriptor: | 1,2-ETHANEDIOL, 1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Morera, S, Vigouroux, A. | | Deposit date: | 2014-02-26 | | Release date: | 2014-10-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Agrobacterium uses a unique ligand-binding mode for trapping opines and acquiring a competitive advantage in the niche construction on plant host.
Plos Pathog., 10, 2014
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5U7L
 | | PDE2 catalytic domain complexed with inhibitors | | Descriptor: | (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J, Parris, K. | | Deposit date: | 2016-12-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
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5U7I
 | | PDE2 catalytic domain complexed with inhibitors | | Descriptor: | 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
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