4CBY
 
 | | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | | Descriptor: | (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | | Deposit date: | 2013-10-17 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
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4CBT
 | | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | | Descriptor: | (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, ZINC ION | | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | | Deposit date: | 2013-10-16 | | Release date: | 2013-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
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1EHS
 | | THE STRUCTURE OF ESCHERICHIA COLI HEAT-STABLE ENTEROTOXIN B BY NUCLEAR MAGNETIC RESONANCE AND CIRCULAR DICHROISM | | Descriptor: | HEAT-STABLE ENTEROTOXIN B | | Authors: | Sukumar, M, Rizo, J, Wall, M, Dreyfus, L.A, Kupersztoch, Y.M, Gierasch, L.M. | | Deposit date: | 1995-06-13 | | Release date: | 1995-09-15 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | The structure of Escherichia coli heat-stable enterotoxin b by nuclear magnetic resonance and circular dichroism.
Protein Sci., 4, 1995
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6ALK
 | | NMR solution structure of the major beech pollen allergen Fag s 1 | | Descriptor: | Fag s 1 pollen allergen | | Authors: | Moraes, A.H, Asam, A, Almeida, F.C.L, Wallner, M, Ferreira, F, Valente, A.P. | | Deposit date: | 2017-08-08 | | Release date: | 2018-08-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural basis for cross-reactivity and conformation fluctuation of the major beech pollen allergen Fag s 1.
Sci Rep, 8, 2018
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2BXV
 | | Dual binding mode of a novel series of DHODH inhibitors | | Descriptor: | 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID, ACETATE ION, DIHYDROOROTATE DEHYDROGENASE, ... | | Authors: | Baumgartner, R, Walloschek, M, Karlik, M, Gotschlich, A, Tasler, S, Mies, J, Leban, J. | | Deposit date: | 2005-07-27 | | Release date: | 2006-08-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J. Med. Chem., 49, 2006
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2FPT
 | | Dual Binding Mode of a Novel Series of DHODH inhibitors | | Descriptor: | 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | | Authors: | Baumgartner, R, Walloschek, M, Kralik, M, Gotschlich, A, Tasler, S, Leban, J. | | Deposit date: | 2006-01-17 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J.Med.Chem., 49, 2006
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1J9O
 | | SOLUTION STRUCTURE OF HUMAN LYMPHOTACTIN | | Descriptor: | LYMPHOTACTIN | | Authors: | Kuloglu, E.S, McCaslin, D.R, Kitabwalla, M, Pauza, C.D, Markley, J.L, Volkman, B.F. | | Deposit date: | 2001-05-28 | | Release date: | 2001-10-24 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | Monomeric solution structure of the prototypical 'C' chemokine lymphotactin.
Biochemistry, 40, 2001
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3BN0
 | | The ribosomal protein S16 from Aquifex aeolicus | | Descriptor: | 30S ribosomal protein S16, GLYCEROL | | Authors: | Pylypenko, O, Rak, A. | | Deposit date: | 2007-12-13 | | Release date: | 2008-05-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Extreme temperature tolerance of a hyperthermophilic protein coupled to residual structure in the unfolded state
J.Mol.Biol., 379, 2008
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3HMV
 | | Catalytic domain of human phosphodiesterase 4B2B in complex with a tetrahydrobenzothiophene inhibitor | | Descriptor: | (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Somers, D.O, Neu, M. | | Deposit date: | 2009-05-29 | | Release date: | 2010-06-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Identification of PDE4B Over 4D subtype-selective inhibitors revealing an unprecedented binding mode
Bioorg.Med.Chem., 17, 2009
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5HG5
 | | EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ... | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-02-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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3ML9
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2QKU
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6FYZ
 | | Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor | | Descriptor: | (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide, Histone deacetylase 4, SODIUM ION, ... | | Authors: | Luckhurst, C.A, Maillard, M.C, Dominguez, C. | | Deposit date: | 2018-03-13 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor.
Bioorg. Med. Chem. Lett., 29, 2019
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5HG9
 | | EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one | | Descriptor: | 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor, GLYCEROL, ... | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-02-03 | | Last modified: | 2016-03-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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5HG8
 | | EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide | | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, ... | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-02-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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5HG7
 | | EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) | | Descriptor: | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-01-27 | | Last modified: | 2016-03-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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3ML8
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4HVB
 | | Catalytic unit of PI3Kg in complex with PI3K/mTOR dual inhibitor PF-04979064 | | Descriptor: | 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Knighton, D.R, Cheng, H. | | Deposit date: | 2012-11-05 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
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8G2O
 | | Fab structure - Anti-ApoE-7C11 antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, anti-ApoE-7C11 heavy chain, anti-ApoE-7C11 light chain | | Authors: | Marino, C, Arboleda-Velasquez, J.F. | | Deposit date: | 2023-02-06 | | Release date: | 2023-10-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | APOE Christchurch-mimetic therapeutic antibody reduces APOE-mediated toxicity and tau phosphorylation.
Alzheimers Dement, 20, 2024
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8G21
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4QIP
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8TUC
 | | Unphosphorylated CaMKK2 in complex with CC-8977 | | Descriptor: | (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid, 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Bernard, S.M, Shanmugasundaram, V, D'Agostino, L. | | Deposit date: | 2023-08-16 | | Release date: | 2023-12-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of Small Molecule Inhibitors and Ligand Directed Degraders of Calcium/Calmodulin Dependent Protein Kinase Kinase 1 and 2 (CaMKK1/2).
J.Med.Chem., 66, 2023
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5L7H
 | | MCR IN COMPLEX WITH ligand | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione, Mineralocorticoid receptor, ... | | Authors: | Xue, Y, Aagaard, A, Backstrom, S, Edman, K. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
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5L7E
 | | MCR IN COMPLEX WITH ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
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6WG9
 | | Crystal structure of tetracycline destructase Tet(X7) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Tetracycline destructase Tet(X7) | | Authors: | Kumar, H, Tolia, N.H. | | Deposit date: | 2020-04-05 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Tetracycline-inactivating enzymes from environmental, human commensal, and pathogenic bacteria cause broad-spectrum tetracycline resistance.
Commun Biol, 3, 2020
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