2F1G
 
 | | Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide | | Descriptor: | Cathepsin S, GLYCEROL, N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE | | Authors: | Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S, Kulathila, R, Clark, K. | | Deposit date: | 2005-11-14 | | Release date: | 2006-04-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: Heterocyclic P3.
Bioorg.Med.Chem.Lett., 16, 2006
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2HHN
 | | Cathepsin S in complex with non covalent arylaminoethyl amide. | | Descriptor: | Cathepsin S, N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE, SULFATE ION | | Authors: | Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S, Kulathila, R, Clark, K. | | Deposit date: | 2006-06-28 | | Release date: | 2007-05-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers
Bioorg.Med.Chem.Lett., 16, 2006
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7KFA
 | | PCSK9 in complex with PCSK9i a 13mer cyclic peptide LDLR disruptor | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, ... | | Authors: | Chopra, R, Xu, M, Spraggon, G. | | Deposit date: | 2020-10-13 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Identification of a PCSK9-LDLR disruptor peptide with in vivo function.
Cell Chem Biol, 29, 2022
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8DK7
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8SVE
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6CUJ
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1FZC
 | | CRYSTAL STRUCTURE OF FRAGMENT DOUBLE-D FROM HUMAN FIBRIN WITH TWO DIFFERENT BOUND LIGANDS | | 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: | Everse, S.J, Spraggon, G, Veerapandian, L, Riley, M, Doolittle, R.F. | | Deposit date: | 1998-05-19 | | Release date: | 1998-10-14 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of fragment double-D from human fibrin with two different bound ligands.
Biochemistry, 37, 1998
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1LM4
 | | Structure of Peptide Deformylase from Staphylococcus aureus at 1.45 A | | Descriptor: | FE (III) ION, GLYCEROL, peptide deformylase PDF1 | | Authors: | Kreusch, A, Spraggon, G, Lee, C.C, Klock, H, McMullan, D, Ng, K, Shin, T, Vincent, J, Warner, I, Ericson, C, Lesley, S.A. | | Deposit date: | 2002-04-30 | | Release date: | 2003-06-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure analysis of peptide deformylases from streptococcus pneumoniae,staphylococcus aureus, thermotoga maritima, and pseudomonas aeruginosa: snapshots of the oxygen sensitivity of peptide deformylase
J.MOL.BIOL., 330, 2003
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1LME
 | | Crystal Structure of Peptide Deformylase from Thermotoga maritima | | Descriptor: | peptide deformylase | | Authors: | Kreusch, A, Spraggon, G, Lee, C.C, Klock, H, McMullan, D, Ng, K, Shin, T, Vincent, J, Warner, I, Ericson, C, Lesley, S.A, Joint Center for Structural Genomics (JCSG) | | Deposit date: | 2002-05-01 | | Release date: | 2003-06-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure analysis of peptide deformylases from streptococcus pneumoniae,staphylococcus aureus, thermotoga maritima, and pseudomonas aeruginosa: snapshots of the oxygen sensitivity of peptide deformylase
J.MOL.BIOL., 330, 2003
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5W5O
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5FEQ
 | | EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE | | Descriptor: | Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2015-12-17 | | Release date: | 2016-07-27 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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5W5J
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5FEE
 | | EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. | | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2015-12-16 | | Release date: | 2016-07-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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5FED
 | | EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. | | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2015-12-16 | | Release date: | 2016-07-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.651 Å) | | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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6WYS
 | | Lon protease proteolytic domain | | Descriptor: | Lon protease homolog, mitochondrial, SULFATE ION | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2020-05-13 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.229 Å) | | Cite: | Structure-Based Design of Selective LONP1 Inhibitors for Probing In Vitro Biology.
J.Med.Chem., 64, 2021
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6WZV
 | | Lon protease proteolytic domain | | Descriptor: | Lon protease homolog, mitochondrial, N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide, ... | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2020-05-14 | | Release date: | 2021-04-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structure-Based Design of Selective LONP1 Inhibitors for Probing In Vitro Biology.
J.Med.Chem., 64, 2021
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6X1M
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6X27
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8D28
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8D2A
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8D5L
 | | Crystal structure of theophylline aptamer in complex with TAL1 | | Descriptor: | 4-amino-8-methylpteridine-2,7(1H,8H)-dione, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Menichelli, E, Spraggon, G. | | Deposit date: | 2022-06-05 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of small molecules that target a tertiary-structured RNA.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8D29
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8D2B
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8D5O
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6BI2
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