PDB: 245663 resultsInfo pagesStatus searchChemie searchBIRD

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8AXP	Neisseria gonorrhoeae peptidyl-tRNA hydrolase complexed with an XChem hit. Descriptor: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide, Peptidyl-tRNA hydrolase, SULFATE ION Authors: Roe, S.M, Fearon, D. Deposit date: 2022-08-31 Release date: 2022-11-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.83 Å) Cite: Synthesis of a Thiazole Library via an Iridium-Catalyzed Sulfur Ylide Insertion Reaction. Org.Lett., 24, 2022
5JHA	Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin2 Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol Authors: Burke, J.E, Inglis, A.J, Williams, R.L. Deposit date: 2016-04-20 Release date: 2017-03-15 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.51 Å) Cite: Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun, 8, 2017
7LXR	Kinesin-like protein at 61F (Klp61f) bound to AMPPNP Descriptor: 1,2-ETHANEDIOL, IODIDE ION, Kinesin-like protein Klp61F, ... Authors: Worthylake, D.K, Wojcik, E.J. Deposit date: 2021-03-04 Release date: 2022-11-16 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.744 Å) Cite: Crystal Structure of the Klp61f motor domain bound to AMPPNP To Be Published
7LRK	Crystal structure of BPTF bromodomain in complex with inhibitor Pdy-3-093 Descriptor: 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF Authors: Chan, A, Schonbrunn, E. Deposit date: 2021-02-16 Release date: 2022-08-10 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.44 Å) Cite: New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
5JIJ	Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase (APO form). Descriptor: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Alpha,alpha-trehalose-phosphate synthase Authors: Mendes, V, Verma, N, Blaszczyk, M, Blundell, T.L. Deposit date: 2016-04-22 Release date: 2017-05-10 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.82 Å) Cite: Mycobacterial OtsA Structures Unveil Substrate Preference Mechanism and Allosteric Regulation by 2-Oxoglutarate and 2-Phosphoglycerate. Mbio, 10, 2019
7LRO	Crystal structure of BPTF bromodomain in complex with inhibitor HZ-01-105 Descriptor: 1,2-ETHANEDIOL, 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one, DIMETHYL SULFOXIDE, ... Authors: Chan, A, Schonbrunn, E. Deposit date: 2021-02-17 Release date: 2022-08-10 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.45 Å) Cite: New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
7LPK	Crystal structure of BPTF bromodomain in complex with inhibitor HZ-03-112 Descriptor: 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF Authors: Chan, A, Schonbrunn, E. Deposit date: 2021-02-12 Release date: 2022-08-10 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.39 Å) Cite: New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
6ENI	Tryptophan Repressor TrpR from E.coli variant T44L S88Y with Indole-3-acetic acid as ligand Descriptor: 1,2-ETHANEDIOL, 1H-INDOL-3-YLACETIC ACID, Trp operon repressor Authors: Stiel, A.C, Shanmugaratnam, S, Herud-Sikimic, O, Juergens, G, Hocker, B. Deposit date: 2017-10-04 Release date: 2019-02-06 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.1 Å) Cite: A biosensor for the direct visualization of auxin Nature, 2021
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
5CX2	Structure of coiled coil domain of Leishmania donovani coronin Descriptor: 1,2-ETHANEDIOL, Coronin, SULFATE ION Authors: Nayak, A.R, Karade, S.S, Srivastava, V.K, Pratap, J.V. Deposit date: 2015-07-28 Release date: 2016-07-27 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.21 Å) Cite: Structure of Leishmania donovani coronin coiled coil domain reveals an antiparallel 4 helix bundle with inherent asymmetry J.Struct.Biol., 195, 2016
6E9L	Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor Descriptor: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha Authors: Judge, R.A, Hobson, A.D. Deposit date: 2018-08-01 Release date: 2018-11-14 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design. J. Med. Chem., 61, 2018
7QYO	BAZ2A bromodomain in complex with acetylpyrrole derivative compound 79 Descriptor: 1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A Authors: Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. Deposit date: 2022-01-28 Release date: 2022-09-28 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (0.983 Å) Cite: Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
5H5K	ATP and CMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5 Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CYTIDINE-5'-MONOPHOSPHATE, ... Authors: Biswas, A, Jeyakanthan, J, Sekar, K. Deposit date: 2016-11-06 Release date: 2017-06-28 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Structural studies of a hyperthermophilic thymidylate kinase enzyme reveal conformational substates along the reaction coordinate FEBS J., 284, 2017
8I69	Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 5-Fluoroorotic acid and Citric acid, Form I Descriptor: 1,2-ETHANEDIOL, 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CITRIC ACID, ... Authors: Raj, P, Paul, A, Gopal, B. Deposit date: 2023-01-27 Release date: 2023-07-12 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment. Eur.J.Med.Chem., 258, 2023
6Q9H	HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 11 AT 2.0A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes Descriptor: (4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one, E3 ubiquitin-protein ligase Mdm2 Authors: Kallen, J. Deposit date: 2018-12-18 Release date: 2019-05-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2 Å) Cite: Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes. Chemmedchem, 14, 2019
7QWF	BAZ2A bromodomain in complex with acetylpyrrole derivative compound 45 Descriptor: 1,2-ETHANEDIOL, 1-[4-ethyl-2-methyl-5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A, ... Authors: Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. Deposit date: 2022-01-25 Release date: 2022-09-28 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
7QWY	BAZ2A bromodomain in complex with acetylpyrrole derivative compound 61 Descriptor: 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A Authors: Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. Deposit date: 2022-01-26 Release date: 2022-09-28 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.443 Å) Cite: Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
4YGT	Crystal structure of a DUF4309 family protein (YjgB) from Bacillus subtilis subsp. subtilis str. 168 at 2.13 A resolution Descriptor: 1,2-ETHANEDIOL, SULFATE ION, Uncharacterized protein YjgB Authors: Joint Center for Structural Genomics (JCSG) Deposit date: 2015-02-26 Release date: 2015-03-18 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.13 Å) Cite: Crystal structure of a DUF4309 family protein (YjgB) from Bacillus subtilis subsp. subtilis str. 168 at 2.13 A resolution To be published
6Y4L	Crystal structure of human ER membrane protein complex subunits EMC2 and EMC9 Descriptor: 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, DI(HYDROXYETHYL)ETHER, ... Authors: Hegde, R.S, O'Donnell, J.P. Deposit date: 2020-02-21 Release date: 2020-05-27 Last modified: 2024-05-15 Method: X-RAY DIFFRACTION (2.2 Å) Cite: The architecture of EMC reveals a path for membrane protein insertion. Elife, 9, 2020
8VZG	Carbonic anhydrase II mutant with DRD function Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, CITRATE ANION, Carbonic anhydrase 2, ... Authors: Sethi, D.K. Deposit date: 2024-02-11 Release date: 2024-12-11 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Functional regulation of membrane-bound cytokine activity in engineered T cells via drug-responsive domains derived from carbonic anhydrase 2 To Be Published
7R01	BAZ2A bromodomain in complex with N-acetylpiperazine derivative fragment 18 Descriptor: 1,2-ETHANEDIOL, 1-[4-(4-ethanoylpiperazin-1-yl)phenyl]guanidine, Bromodomain adjacent to zinc finger domain protein 2A, ... Authors: Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. Deposit date: 2022-02-01 Release date: 2022-09-28 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.256 Å) Cite: Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
6QA4	ERK2 mini-fragment binding Descriptor: 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. Deposit date: 2018-12-18 Release date: 2019-06-26 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
5WM1	Structure of the 10S (+)-trans-BP-dG modified Rev1 ternary complex Descriptor: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, ... Authors: Rechkoblit, O, Kolbanovsky, A, Landes, H, Geacintov, N.E, Aggarwal, A.K. Deposit date: 2017-07-28 Release date: 2017-10-25 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Mechanism of error-free replication across benzo[a]pyrene stereoisomers by Rev1 DNA polymerase. Nat Commun, 8, 2017
7QWU	BAZ2A bromodomain in complex with acetylpyrrole derivative compound 44 Descriptor: 1,2-ETHANEDIOL, 1-[5-[2-(3-azanylpropyl)-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A Authors: Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. Deposit date: 2022-01-25 Release date: 2022-09-28 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
7AH3	Kinase domain of cSrc in complex with a pyrazolopyrimidine Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Dello Iacono, L, Kleinboelting, S, Fallacara, A.L, Rauh, D. Deposit date: 2020-09-24 Release date: 2021-10-06 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Insights into the binding of pyrazolopyrimidines to Src kinase To Be Published

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