6T7P
 
 | | human plasmakallikrein protease domain in complex with active site directed inhibitor | | Descriptor: | (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | | Authors: | Renatus, M. | | Deposit date: | 2019-10-22 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.416 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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5K19
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6TS5
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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5K1A
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6TS6
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS4
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-19 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS7
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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3SJF
 | | X-ray structure of human glutamate carboxypeptidase II in complex with a urea-based inhibitor (A25) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | | Deposit date: | 2011-06-21 | | Release date: | 2011-10-05 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
J.Med.Chem., 54, 2011
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3SJX
 | | X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-methionine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | | Deposit date: | 2011-06-22 | | Release date: | 2011-10-05 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
J.Med.Chem., 54, 2011
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3SJG
 | | Human glutamate carboxypeptidase II (E424A inactive mutant ) in complex with N-acetyl-aspartyl-aminooctanoic acid | | Descriptor: | (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | | Deposit date: | 2011-06-21 | | Release date: | 2011-10-05 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
J.Med.Chem., 54, 2011
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5XTG
 | | Crystal structure of the cis-dihydrodiol naphthalene dehydrogenase NahB from Pseudomonas sp. MC1 in the presence of NAD+ and 2,3-dihydroxybiphenyl | | Descriptor: | 2,3-dihydroxy-2,3-dihydrophenylpropionate dehydrogenase, BIPHENYL-2,3-DIOL, CITRIC ACID, ... | | Authors: | Park, A.K, Kim, H.-W. | | Deposit date: | 2017-06-19 | | Release date: | 2017-08-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.318 Å) | | Cite: | Crystal structure of cis-dihydrodiol naphthalene dehydrogenase (NahB) from Pseudomonas sp. MC1: Insights into the early binding process of the substrate
Biochem. Biophys. Res. Commun., 491, 2017
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5XTF
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9N31
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9N35
 | | Mixture of L-peptide FVGGVV and D-peptide mvggvv forms rippled sheets | | Descriptor: | 1,1,1,3,3,3-hexafluoropropan-2-ol, FVGGVV, MVGGVV | | Authors: | Sawaya, M.R, Raskatov, J.A, Hazari, A. | | Deposit date: | 2025-01-29 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Formation of rippled beta-sheets from mixed chirality linear and cyclic peptides-new structural motifs based on the pauling-corey rippled beta-sheet.
Chem Sci, 16, 2025
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2IJN
 | | Isothiazoles as active-site inhibitors of HCV NS5B polymerase | | Descriptor: | (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE, RNA polymerase NS5B | | Authors: | Yan, S, Yao, N. | | Deposit date: | 2006-09-29 | | Release date: | 2006-11-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Isothiazoles as active-site inhibitors of HCV NS5B polymerase
Bioorg.Med.Chem.Lett., 17, 2007
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6L39
 | | Cytochrome P450 107G1 (RapN) | | Descriptor: | Cytochrome P450, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | | Authors: | Kim, V.C, Kim, D.H, Lim, Y.R, Lee, I.H, Lee, J.H, Kang, L.W. | | Deposit date: | 2019-10-10 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Structural insights into CYP107G1 from rapamycin-producing Streptomyces rapamycinicus.
Arch.Biochem.Biophys., 692, 2020
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6LHS
 | | High resolution structure of FANCA C-terminal domain (CTD) | | Descriptor: | Fanconi anemia complementation group A | | Authors: | Jeong, E, Lee, S, Shin, J, Kim, Y, Scharer, O, Kim, Y, Kim, H, Cho, Y. | | Deposit date: | 2019-12-10 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Structural basis of the fanconi anemia-associated mutations within the FANCA and FANCG complex.
Nucleic Acids Res., 48, 2020
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6LHU
 | | High resolution structure of FANCA C-terminal domain (CTD) | | Descriptor: | Fanconi anemia complementation group A | | Authors: | Jeong, E, Lee, S, Shin, J, Kim, Y, Kim, J, Scharer, O, Kim, Y, Kim, H, Cho, Y. | | Deposit date: | 2019-12-10 | | Release date: | 2020-03-25 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Structural basis of the fanconi anemia-associated mutations within the FANCA and FANCG complex.
Nucleic Acids Res., 48, 2020
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6LHW
 | | Structure of N-terminal and C-terminal domains of FANCA | | Descriptor: | Fanconi anemia complementation group A | | Authors: | Jeong, E, Lee, S, Shin, J, Kim, Y, Kim, J, Scharer, O, Kim, Y, Kim, H, Cho, Y. | | Deposit date: | 2019-12-10 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.84 Å) | | Cite: | Structural basis of the fanconi anemia-associated mutations within the FANCA and FANCG complex.
Nucleic Acids Res., 48, 2020
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6LHV
 | | Structure of FANCA and FANCG Complex | | Descriptor: | Fanconi anemia complementation group A, Fanconi anemia complementation group G | | Authors: | Jeong, E, Lee, S, Shin, J, Kim, Y, Scharer, O, Kim, Y, Kim, H, Cho, Y. | | Deposit date: | 2019-12-10 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.59 Å) | | Cite: | Structural basis of the fanconi anemia-associated mutations within the FANCA and FANCG complex.
Nucleic Acids Res., 48, 2020
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8IVU
 | | Crystal Structure of Human NAMPT in complex with A4276 | | Descriptor: | N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Kang, B.G, Cha, S.S. | | Deposit date: | 2023-03-28 | | Release date: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.09000921 Å) | | Cite: | Discovery of a novel NAMPT inhibitor that selectively targets NAPRT-deficient EMT-subtype cancer cells and alleviates chemotherapy-induced peripheral neuropathy.
Theranostics, 13, 2023
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6RMH
 | | The Rigid-body refined model of the normal Huntingtin. | | Descriptor: | Huntingtin | | Authors: | Jung, T, Tamo, G, Dal Perraro, M, Hebert, H, Song, J. | | Deposit date: | 2019-05-06 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (9.6 Å) | | Cite: | The Polyglutamine Expansion at the N-Terminal of Huntingtin Protein Modulates the Dynamic Configuration and Phosphorylation of the C-Terminal HEAT Domain.
Structure, 28, 2020
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9IXS
 | | Crystal structure of TEAD3 YAP binding domain with compound 1 | | Descriptor: | Transcriptional enhancer factor TEF-5, ~{N}-[(1~{S})-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide | | Authors: | Yoo, Y. | | Deposit date: | 2024-07-29 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Structure-based optimization of TEAD inhibitors: Exploring a novel subpocket near Glu347 for the treatment of NF2-mutant cancer.
Bioorg.Chem., 159, 2025
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9IXT
 | | Crystal structure of TEAD3 YAP binding domain with compound 2 | | Descriptor: | Transcriptional enhancer factor TEF-5, ~{N}-[(1~{S})-4-azanyl-4-oxidanylidene-1-phenyl-butyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide | | Authors: | Yoo, Y. | | Deposit date: | 2024-07-29 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based optimization of TEAD inhibitors: Exploring a novel subpocket near Glu347 for the treatment of NF2-mutant cancer.
Bioorg.Chem., 159, 2025
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5G2C
 | | The crystal structure of light-driven chloride pump ClR (T102D) mutant at pH 4.5. | | Descriptor: | CHLORIDE ION, CHLORIDE PUMPING RHODOPSIN, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kim, K.L, Kwon, S.K, Jun, S.H, Cha, J.S, Kim, H.Y, Kim, J.H, Cho, H.S. | | Deposit date: | 2016-04-07 | | Release date: | 2016-10-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal Structure and Functional Characterization of a Light-Driven Chloride Pump Having an Ntq Motif.
Nat.Commun., 7, 2016
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