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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7KEV
 | | PCSK9 in complex with a cyclic peptide LDLR disruptor | | Descriptor: | CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, Proprotein convertase subtilisin/kexin type 9 Propeptide, ... | | Authors: | Spraggon, G, Chopra, R. | | Deposit date: | 2020-10-12 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification of a PCSK9-LDLR disruptor peptide with in vivo function.
Cell Chem Biol, 29, 2022
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6OQO
 | | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | | Descriptor: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | | Authors: | Murray, J.M, Boenig, G.D.L. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.977 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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6OQL
 | | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | | Authors: | Murray, J.M. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.707 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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3EQY
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3EQS
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4YHC
 | | Crystal structure of the WD40 domain of SCAP from fission yeast | | Descriptor: | CITRIC ACID, Sterol regulatory element-binding protein cleavage-activating protein | | Authors: | Gong, X, Li, J.X, Wu, J.P, Yan, C.Y, Yan, N. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the WD40 domain of SCAP from fission yeast reveals the molecular basis for SREBP recognition.
Cell Res., 25, 2015
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8H95
 | | Structure of mouse SCMC bound with full-length FILIA | | Descriptor: | NACHT, LRR and PYD domains-containing protein 5, Oocyte-expressed protein homolog, ... | | Authors: | Chi, P, Ou, G, Han, Z, Li, L, Deng, D. | | Deposit date: | 2022-10-24 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Structural basis of the subcortical maternal complex and its implications in reproductive disorders.
Nat.Struct.Mol.Biol., 31, 2024
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1WCI
 | | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN, ... | | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | | Deposit date: | 2004-11-16 | | Release date: | 2006-02-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase.
Structure, 14, 2006
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6L6Q
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6LC1
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6LPW
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7SVM
 | | DPP8 IN COMPLEX WITH LIGAND ICeD-2 | | Descriptor: | (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one, Dipeptidyl peptidase 8, trimethylamine oxide | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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7SVN
 | | DPP9 IN COMPLEX WITH LIGAND ICeD-1 | | Descriptor: | (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 9 | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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7SVO
 | | DPP8 IN COMPLEX WITH LIGAND ICeD-1 | | Descriptor: | (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 8, trimethylamine oxide | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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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: | 2023-09-27 | | 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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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: | 2023-09-27 | | 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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7SVL
 | | DPP9 IN COMPLEX WITH LIGAND ICeD-2 | | Descriptor: | (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one, Dipeptidyl peptidase 9 | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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6WOK
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 | | Descriptor: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S. | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.309 Å) | | Cite: | Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer.
Acs Med.Chem.Lett., 11, 2020
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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: | 2023-09-27 | | 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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7CE2
 | | The Crystal structure of TeNT Hc complexed with neutralizing antibody | | Descriptor: | Tetanus toxin, neutralizing antibody heavy chain, neutralizing antibody light chain | | Authors: | Wang, X, Wang, Y, Wu, C, Yu, J, Liao, H. | | Deposit date: | 2020-06-21 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural basis of tetanus toxin neutralization by native human monoclonal antibodies.
Cell Rep, 35, 2021
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4G2W
 | | Crystal structure of PDE5A in complex with its inhibitor | | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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4G2Y
 | | Crystal structure of PDE5A complexed with its inhibitor | | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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4G6H
 | | Crystal structure of NDH with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ... | | Authors: | Li, W, Feng, Y, Ge, J, Yang, M. | | Deposit date: | 2012-07-19 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.262 Å) | | Cite: | Structural insight into the type-II mitochondrial NADH dehydrogenases.
Nature, 491, 2012
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4G6G
 | | Crystal structure of NDH with TRT | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FRAGMENT OF TRITON X-100, MAGNESIUM ION, ... | | Authors: | Li, W, Feng, Y, Ge, J, Yang, M. | | Deposit date: | 2012-07-19 | | Release date: | 2012-10-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structural insight into the type-II mitochondrial NADH dehydrogenases.
Nature, 491, 2012
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