6YPK
 
 | | Crystal Structure of CK2alpha with GTP bound | | Descriptor: | Casein kinase II subunit alpha, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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7ZQS
 | | Cryo-EM Structure of Human Transferrin Receptor 1 bound to DNA Aptamer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (30-MER), ... | | Authors: | Bansia, H, Wang, T, Gutierrez, D, des Georges, A. | | Deposit date: | 2022-05-02 | | Release date: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (2.54 Å) | | Cite: | Discovery of a Transferrin Receptor 1-Binding Aptamer and Its Application in Cancer Cell Depletion for Adoptive T-Cell Therapy Manufacturing.
J.Am.Chem.Soc., 144, 2022
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1RL5
 | | NMR structure with tightly bound water molecule of cytotoxin I from Naja oxiana in aqueous solution (major form) | | Descriptor: | Cytotoxin 1 | | Authors: | Dubinnyi, M.A, Pustovalova, Y.E, Dubovskii, P.V, Utkin, Y.N, Arseniev, A.S. | | Deposit date: | 2003-11-25 | | Release date: | 2005-02-15 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Interaction of three-finger toxins with phospholipid membranes: comparison of S- and P-type cytotoxins.
Biochem.J., 387, 2005
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1AYW
 | | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT BENZYLOXYBENZOYLCARBOHYDRAZIDE INHIBITOR | | Descriptor: | 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE, CATHEPSIN K | | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | Deposit date: | 1997-11-10 | | Release date: | 1998-11-25 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design of potent and selective human cathepsin K inhibitors that span the active site.
Proc.Natl.Acad.Sci.USA, 94, 1997
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1ROR
 | | CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B2B COMPLEXED WITH AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4B | | Authors: | Xu, R.X, Rocque, W.J, Lambert, M.H, Vanderwall, D.E, Nolte, R.T. | | Deposit date: | 2003-12-02 | | Release date: | 2004-12-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram.
J.Mol.Biol., 337, 2004
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2B5J
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R165481 | | Descriptor: | (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE, MANGANESE (II) ION, Reverse transcriptase P51 SUBUNIT, ... | | Authors: | Himmel, D.H, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Mguyen, C.H, Grierson, D.S, Arnold, E. | | Deposit date: | 2005-09-28 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
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5J9Y
 | | EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1b | | Descriptor: | (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Epidermal growth factor receptor | | Authors: | Becker, C, Engel, J, Rauh, D. | | Deposit date: | 2016-04-11 | | Release date: | 2016-08-17 | | Last modified: | 2016-09-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR.
Angew.Chem.Int.Ed.Engl., 55, 2016
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7B34
 | | MST3 in complex with compound MRIA12 | | Descriptor: | 1,2-ETHANEDIOL, 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
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1RJ6
 | | Crystal Structure of the Extracellular Domain of Murine Carbonic Anhydrase XIV in Complex with Acetazolamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase XIV, ... | | Authors: | Whittington, D.A, Grubb, J.H, Waheed, A, Shah, G.N, Sly, W.S, Christianson, D.W. | | Deposit date: | 2003-11-18 | | Release date: | 2004-03-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Expression, assay, and structure of the extracellular domain of murine carbonic anhydrase XIV: implications for selective inhibition of membrane-associated isozymes.
J.Biol.Chem., 279, 2004
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5JMO
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7AAU
 | | Crystal structure of nitrosoglutathione reductase from Chlamydomonas reinhardtii in complex with NAD+ | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Fermani, S, Zaffagnini, M, Falini, G, Lemaire, S.D. | | Deposit date: | 2020-09-04 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Structural and functional insights into nitrosoglutathione reductase from Chlamydomonas reinhardtii.
Redox Biol, 38, 2020
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6ZOR
 | | Oestrogen receptor ligand binding domain in complex with compound 28 | | Descriptor: | 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
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7A7A
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1UY7
 | | Human Hsp90-alpha with 9-Butyl-8-(4-methoxy-benzyl)-9H-purin-6-ylamine | | Descriptor: | 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Wright, L, Barril, X, Dymock, B, Sheridan, L, Surgenor, A, Beswick, M, Drysdale, M, Collier, A, Massey, A, Davies, N, Fink, A, Fromont, C, Aherne, W, Boxall, K, Sharp, S, Workman, P, Hubbard, R.E. | | Deposit date: | 2004-03-02 | | Release date: | 2004-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Chem.Biol., 11, 2004
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1UYC
 | | Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-9H-purin-6-ylamine | | Descriptor: | 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Wright, L, Barril, X, Dymock, B, Sheridan, L, Surgenor, A, Beswick, M, Drysdale, M, Collier, A, Massey, A, Davies, N, Fink, A, Fromont, C, Aherne, W, Boxall, K, Sharp, S, Workman, P, Hubbard, R.E. | | Deposit date: | 2004-03-02 | | Release date: | 2004-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Chem.Biol., 11, 2004
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8BCY
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Pala, D, Mazzucato, R, Capelli, A.M, Rancati, F, Biagetti, M. | | Deposit date: | 2022-10-17 | | Release date: | 2023-05-10 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Application of an "inhalation by design" approach to the identification and in-vitro evaluation of novel purine based PI3K delta inhibitors.
Eur.J.Med.Chem., 254, 2023
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5KZ0
 | | Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide | | Descriptor: | 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide, ALK tyrosine kinase receptor | | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | Deposit date: | 2016-07-22 | | Release date: | 2016-08-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations.
J. Med. Chem., 57, 2014
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1CIH
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5I87
 | | Crystal structure of BT-CD domains of human acetyl-CoA carboxylase | | Descriptor: | BT-CD domains of human acetyl-CoA carboxylase, CADMIUM ION | | Authors: | Stuttfeld, E, Hunkeler, M, Hagmann, A, Imseng, S, Maier, T. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2016-04-27 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | The dynamic organization of fungal acetyl-CoA carboxylase.
Nat Commun, 7, 2016
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5WLV
 | | Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide | | Descriptor: | 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | | Deposit date: | 2017-07-27 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
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5I9Z
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with danusertib (PHA739358) | | Descriptor: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE | | Authors: | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2016-02-21 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
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1CL2
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1UPV
 | | Crystal structure of the human Liver X receptor beta ligand binding domain in complex with a synthetic agonist | | Descriptor: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, OXYSTEROLS RECEPTOR LXR-BETA | | Authors: | Hoerer, S, Schmid, A, Heckel, A, Budzinski, R.M, Nar, H. | | Deposit date: | 2003-10-13 | | Release date: | 2004-10-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human Liver X Receptor Beta Ligand-Binding Domain in Complex with a Synthetic Agonist
J.Mol.Biol., 334, 2003
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5IE3
 | | Crystal structure of a plant enzyme | | Descriptor: | ADENOSINE MONOPHOSPHATE, OXALIC ACID, Oxalate--CoA ligase | | Authors: | Fan, M.R, Li, M, Chang, W.R. | | Deposit date: | 2016-02-24 | | Release date: | 2016-12-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Arabidopsis thaliana Oxalyl-CoA Synthetase Essential for Oxalate Degradation
Mol Plant, 9, 2016
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1T2C
 | | Plasmodium falciparum lactate dehydrogenase complexed with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLYCEROL, L-lactate dehydrogenase | | Authors: | Cameron, A, Read, J, Tranter, R, Winter, V.J, Sessions, R.B, Brady, R.L, Vivas, L, Easton, A, Kendrick, H, Croft, S.L, Barros, D, Lavandera, J.L, Martin, J.J, Risco, F, Garcia-Ochoa, S, Gamo, F.J, Sanz, L, Leon, L, Ruiz, J.R, Gabarro, R, Mallo, A, De Las Heras, F.G. | | Deposit date: | 2004-04-21 | | Release date: | 2004-05-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Identification and Activity of a Series of Azole-based Compounds with Lactate Dehydrogenase-directed Anti-malarial Activity.
J.Biol.Chem., 279, 2004
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