6SLM
 
 | | Crystal structure of full-length HPV31 E6 oncoprotein in complex with LXXLL peptide of ubiquitin ligase E6AP | | Descriptor: | GLYCEROL, Maltose/maltodextrin-binding periplasmic protein,Protein E6,Ubiquitin-protein ligase E3A, ZINC ION, ... | | Authors: | Conrady, M, Gogl, G, Cousido-Siah, A, Mitschler, A, Trave, G, Simon, C. | | Deposit date: | 2019-08-20 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of High-Risk Papillomavirus 31 E6 Oncogenic Protein and Characterization of E6/E6AP/p53 Complex Formation.
J.Virol., 95, 2020
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4UYH
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone | | Descriptor: | 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 2, DIMETHYL SULFOXIDE, ... | | Authors: | Chung, C, Bamborough, P, Gosmini, R. | | Deposit date: | 2014-08-31 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
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4UYF
 | | N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Gosmini, R. | | Deposit date: | 2014-08-31 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
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4UYG
 | | C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | | Descriptor: | 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION | | Authors: | Chung, C, Bamborough, P, Gosmini, R. | | Deposit date: | 2014-08-31 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
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6LUK
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6LUI
 | | Crystal structure of the SAMD1 WH domain and DNA complex | | Descriptor: | Atherin, DNA (5'-D(*AP*CP*CP*TP*GP*CP*GP*CP*AP*CP*CP*AP*T)-3'), DNA (5'-D(*AP*TP*GP*GP*TP*GP*CP*GP*CP*AP*GP*GP*T)-3') | | Authors: | Zhou, Y, Cao, Y, Wang, Z. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-03 | | Last modified: | 2021-07-07 | | Method: | X-RAY DIFFRACTION (1.781 Å) | | Cite: | The SAM domain-containing protein 1 (SAMD1) acts as a repressive chromatin regulator at unmethylated CpG islands.
Sci Adv, 7, 2021
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6LUJ
 | | Crystal structure of the SAMD1 SAM domain | | Descriptor: | Atherin, SULFATE ION | | Authors: | Cao, Y, Zhou, Y, Wang, Z. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | The SAM domain-containing protein 1 (SAMD1) acts as a repressive chromatin regulator at unmethylated CpG islands.
Sci Adv, 7, 2021
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6ZRB
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6YUH
 | | Crystal structure of SMYD3 with diperodon R enantiomer bound to allosteric site | | Descriptor: | Diperodon, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | | Authors: | Cederfelt, D, Talibov, V.O, Dobritzsch, D, Danielson, U.H. | | Deposit date: | 2020-04-27 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase.
Chembiochem, 22, 2021
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2KFS
 | | NMR structure of Rv2175c | | Descriptor: | Conserved hypothetical regulatory protein | | Authors: | Barthe, P, Cohen-Gonsaud, M, Roumestand, C, Molle, V. | | Deposit date: | 2009-02-27 | | Release date: | 2009-05-19 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | The Mycobacterium tuberculosis Ser/Thr Kinase Substrate Rv2175c Is a DNA-binding Protein Regulated by Phosphorylation.
J.Biol.Chem., 284, 2009
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8H7A
 | | Crystal structure of the dimer form KAT6A WH domain with its bound double stranded DNA | | Descriptor: | DNA (5'-D(*GP*GP*TP*CP*CP*GP*AP*CP*GP*GP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*CP*CP*GP*TP*CP*GP*GP*AP*CP*C)-3'), Histone acetyltransferase KAT6A, ... | | Authors: | Wang, Z, Cao, Y. | | Deposit date: | 2022-10-19 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The histone acetyltransferase KAT6A is recruited to unmethylated CpG islands via a DNA binding winged helix domain.
Nucleic Acids Res., 51, 2023
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7Y43
 | | Crystal structure of the KAT6A WH domain and its bound double stranded DNA | | Descriptor: | DNA (5'-D(*GP*GP*AP*GP*TP*GP*CP*GP*CP*AP*CP*TP*CP*C)-3'), Histone acetyltransferase KAT6A, MAGNESIUM ION | | Authors: | Wang, Z, Jia, Y. | | Deposit date: | 2022-06-13 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The histone acetyltransferase KAT6A is recruited to unmethylated CpG islands via a DNA binding winged helix domain.
Nucleic Acids Res., 51, 2023
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5O4L
 | | Crystal structure of P450 CYP121 in complex with compound 6a. | | Descriptor: | 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-05-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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5O4K
 | | Crystal structure of P450 CYP121 in complex with compound 6b. | | Descriptor: | 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-05-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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7BJ1
 | | Crystal structure of SMYD3 with diperodon S enantiomer bound to allosteric site | | Descriptor: | ACETATE ION, Diperodon (S-enantiomer), GLYCEROL, ... | | Authors: | Talibov, V.O, Cederfelt, D, Dobritzsch, D, Danielson, U.H. | | Deposit date: | 2021-01-13 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase
Chembiochem, 22, 2021
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5OP9
 | | The crystal structure of P450 CYP121 in complex with lead compound 7e | | Descriptor: | 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-08-09 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.455 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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5OPA
 | | The crystal structure of P450 CYP121 in complex with lead compound 7b | | Descriptor: | 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole, DI(HYDROXYETHYL)ETHER, Mycocyclosin synthase, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-08-09 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.345 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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9EOQ
 | | Cryo-EM Structure of a 1033 Scaffold Base DNA Origami Nanostructure V4 and TBA | | Descriptor: | DNA (42-MER), DNA (5'-D(P*AP*TP*AP*TP*AP*GP*CP*GP*TP*GP*GP*AP*AP*GP*T)-3') | | Authors: | Ali, K, Georg, K, Volodymyr, M, Johanna, G, Maximilian, N.H, Lukas, K, Simone, C, Hendrik, D. | | Deposit date: | 2024-03-15 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (7.5 Å) | | Cite: | Designing Rigid DNA Origami Templates for Molecular Visualization Using Cryo-EM.
Nano Lett., 24, 2024
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6GEQ
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6GEO
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6TGD
 | | Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31 | | Descriptor: | 4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione, CALCIUM ION, Metallo-beta-lactamase NDM-1, ... | | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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6TGI
 | | Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 | | Descriptor: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol, FORMIC ACID, Vim-1, ... | | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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