1LEI
 
 | | The kB DNA sequence from the HLV-LTR functions as an allosteric regulator of HIV transcription | | Descriptor: | 5'-D(*CP*TP*CP*AP*GP*GP*GP*AP*AP*AP*GP*TP*AP*CP*AP*GP*A)-3', 5'-D(*TP*CP*TP*GP*5ITP*AP*CP*5ITP*5ITP*5ITP*CP*CP*CP*TP*GP*AP*G)-3', NUCLEAR FACTOR NF-KAPPA-B P50 SUBUNIT, ... | | Authors: | Chen-Park, F, Huang, D.B, Ghosh, G. | | Deposit date: | 2002-04-09 | | Release date: | 2003-04-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The kB DNA sequence from the HIV Long Terminal Repeat functions as an allosteric regulator of HIV transcription
J.Biol.Chem., 277, 2002
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5OU9
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5HKQ
 | | Crystal structure of CDI complex from Escherichia coli STEC_O31 | | Descriptor: | CdiI immunity protein, Contact-dependent inhibitor A | | Authors: | Michalska, K, Stols, L, Eschenfeldt, W, Goulding, C.W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI) | | Deposit date: | 2016-01-14 | | Release date: | 2017-01-18 | | Last modified: | 2020-03-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Functional plasticity of antibacterial EndoU toxins.
Mol.Microbiol., 109, 2018
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6E4A
 | | Crystal structure of human BRD4(1) in complex with CN750 | | Descriptor: | 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Fontano, E, White, A, Lakshminarasimhan, D, Suto, R.K. | | Deposit date: | 2018-07-17 | | Release date: | 2018-09-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Discovery and lead identification of quinazoline-based BRD4 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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8TLU
 | | E. coli MraY mutant-T23P | | Descriptor: | Phospho-N-acetylmuramoyl-pentapeptide-transferase | | Authors: | Orta, A.K, Li, Y.E, Clemons, W.M. | | Deposit date: | 2023-07-27 | | Release date: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Synthesis of lipid-linked precursors of the bacterial cell wall is governed by a feedback control mechanism in Pseudomonas aeruginosa.
Nat Microbiol, 9, 2024
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5JUR
 | | PB2 bound to an azaindole inhibitor | | Descriptor: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2016-05-10 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
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6MAU
 | | Crystal structure of human BRD4(1) in complex with CN210 (compound 19) | | Descriptor: | 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Nadupalli, A, Fontano, E, Connors, C.R, Chan, S.G, Olland, A.M, Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2018-08-28 | | Release date: | 2019-04-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.
Bioorg. Med. Chem. Lett., 29, 2019
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7KHL
 | | BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | | Authors: | Murray, J.M. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.286 Å) | | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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7KHH
 | | Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Murray, J.M. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.281 Å) | | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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6MRK
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2V59
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2V58
 | | CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1 | | Descriptor: | 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | | Authors: | Mochalkin, I, Miller, J.R. | | Deposit date: | 2008-10-02 | | Release date: | 2009-01-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore.
Proc.Natl.Acad.Sci.USA, 106, 2009
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2V5A
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7WQZ
 | | Structure of Active-mutEP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Enteropeptidase catalytic light chain, Enteropeptidase non-catalytic heavy chain | | Authors: | Yang, X.L, Ding, Z.Y, Huang, H.J. | | Deposit date: | 2022-01-26 | | Release date: | 2022-10-26 | | Last modified: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase.
Nat Commun, 13, 2022
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7WQW
 | | Structure of Active-EP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Enteropeptidase catalytic light chain, Enteropeptidase non-catalytic heavy chain | | Authors: | Yang, X.L, Ding, Z.Y, Huang, H.J. | | Deposit date: | 2022-01-26 | | Release date: | 2022-10-26 | | Last modified: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase.
Nat Commun, 13, 2022
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7WR7
 | | Structure of Inhibited-EP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, Enteropeptidase catalytic light chain, ... | | Authors: | Yang, X.L, Ding, Z.Y, Huang, H.J. | | Deposit date: | 2022-01-26 | | Release date: | 2022-10-26 | | Last modified: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase.
Nat Commun, 13, 2022
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7WQX
 | | Structure of Inactive-EP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Enteropeptidase | | Authors: | Yang, X.L, Ding, Z.Y, Huang, H.J. | | Deposit date: | 2022-01-26 | | Release date: | 2022-10-26 | | Last modified: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Cryo-EM structures reveal the activation and substrate recognition mechanism of human enteropeptidase.
Nat Commun, 13, 2022
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3F68
 | | Thrombin Inhibition | | Descriptor: | Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-11-05 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin.
J.Mol.Biol., 391, 2009
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7X7E
 | | SARS-CoV-2 RBD and Nb22 | | Descriptor: | Nb22, Spike protein S1, TETRAETHYLENE GLYCOL | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-03-09 | | Release date: | 2022-04-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Short-Term Instantaneous Prophylaxis and Efficient Treatment Against SARS-CoV-2 in hACE2 Mice Conferred by an Intranasal Nanobody (Nb22).
Front Immunol, 13, 2022
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7X7D
 | | SARS-CoV-2 Delta RBD and Nb22 | | Descriptor: | Nb22, Spike protein S1 | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-03-09 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Short-Term Instantaneous Prophylaxis and Efficient Treatment Against SARS-CoV-2 in hACE2 Mice Conferred by an Intranasal Nanobody (Nb22).
Front Immunol, 13, 2022
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1GR3
 | | Structure of the human collagen X NC1 trimer | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CALCIUM ION, COLLAGEN X, ... | | Authors: | Bogin, O, Kvansakul, M, Rom, E, Singer, J, Yayon, A, Hohenester, E. | | Deposit date: | 2001-12-12 | | Release date: | 2002-02-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight Into Schmid Metaphyseal Chondrodysplasia from the Crystal Structure of the Collagen X Nc1 Domain Trimer.
Structure, 10, 2002
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7XJG
 | | Cryo-EM structure of E.coli retron-Ec86 in complex with its effector at 2.5 angstrom | | Descriptor: | DNA (105-MER), MAGNESIUM ION, RNA (14-MER), ... | | Authors: | Wang, Y.J, Guan, Z.Y, Zou, T.T. | | Deposit date: | 2022-04-17 | | Release date: | 2022-09-14 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (2.51 Å) | | Cite: | Cryo-EM structures of Escherichia coli Ec86 retron complexes reveal architecture and defence mechanism.
Nat Microbiol, 7, 2022
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5ZH3
 | | CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-6 | | Descriptor: | (3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one, LYSINE, Lysine-tRNA ligase | | Authors: | Babbar, P, Malhotra, N, Sharma, M, Harlos, K, Reddy, D.S, Manickam, Y, Sharma, A. | | Deposit date: | 2018-03-11 | | Release date: | 2018-06-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite
J. Med. Chem., 61, 2018
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3LJO
 | | Bovine trypsin in complex with UB-THR 11 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-26 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties.
J.Mol.Biol., 405, 2011
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3FLF
 | | Thermolysin inhibition | | Descriptor: | CALCIUM ION, GLYCEROL, N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine, ... | | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2008-12-18 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
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