7Z1Q
 
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7Z61
 | | Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18) | | Descriptor: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Goldberg, F.W, Ting, A.K.T, Schimpl, M. | | Deposit date: | 2022-03-10 | | Release date: | 2022-07-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.738 Å) | | Cite: | Optimization of hERG and Pharmacokinetic Properties for Basic Dihydro-8 H -purin-8-one Inhibitors of DNA-PK.
Acs Med.Chem.Lett., 13, 2022
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8INR
 | | Cryo-EM structure of the alpha-MSH-bound human melanocortin receptor 5 (MC5R)-Gs complex | | Descriptor: | CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1,HiBiT, ... | | Authors: | Feng, W.B, Zhou, Q.T, Chen, X.Y, Dai, A.T, Cai, X.Q, Liu, X, Zhao, F.H, Chen, Y, Ye, C.Y, Xu, Y.N, Cong, Z.T, Li, H, Lin, S, Yang, D.H, Wang, M.W. | | Deposit date: | 2023-03-10 | | Release date: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (2.73 Å) | | Cite: | Structural insights into ligand recognition and subtype selectivity of the human melanocortin-3 and melanocortin-5 receptors.
Cell Discov, 9, 2023
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5DDO
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6GNE
 | | Catalytic domain of Starch Synthase IV from Arabidopsis thaliana bound to ADP and acarbose | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, Probable starch synthase 4, ... | | Authors: | Cuesta-Seijo, J.A, Ruzanski, C, Krucewicz, K, Striebeck, A, Palcic, M.M. | | Deposit date: | 2018-05-30 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal Structures of theCatalyticDomain ofArabidopsis thalianaStarch Synthase IV, of Granule Bound Starch Synthase From CLg1 and of Granule Bound Starch Synthase I ofCyanophora paradoxaIllustrate Substrate Recognition in Starch Synthases.
Front Plant Sci, 9, 2018
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8DIZ
 | | Crystal structure of NavAb I119T as a basis for the human Nav1.7 Inherited Erythromelalgia I234T mutation | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Ion transport protein | | Authors: | Wisedchaisri, G, Gamal El-Din, T.M, Zheng, N, Catterall, W.A. | | Deposit date: | 2022-06-29 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural basis for severe pain caused by mutations in the S4-S5 linkers of voltage-gated sodium channel Na V 1.7.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8IOC
 | | Cryo-EM structure of the gamma-MSH-bound human melanocortin receptor 3 (MC3R)-Gs complex | | Descriptor: | CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1,HiBiT, ... | | Authors: | Feng, W.B, Zhou, Q.T, Chen, X.Y, Dai, A.T, Cai, X.Q, Liu, X, Zhao, F.H, Chen, Y, Ye, C.Y, Xu, Y.N, Cong, Z.T, Li, H, Lin, S. | | Deposit date: | 2023-03-10 | | Release date: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Structural insights into ligand recognition and subtype selectivity of the human melanocortin-3 and melanocortin-5 receptors.
Cell Discov, 9, 2023
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5I3Y
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | | Descriptor: | Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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5I4D
 | | 1.75 Angstrom Crystal Structure of Superantigen-like Protein, Exotoxin from Staphylococcus aureus, in Complex with Sialyl-LewisX. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-alpha-D-glucopyranose, Superantigen-like protein, ... | | Authors: | Minasov, G, Nocadello, S, Shuvalova, L, Filippova, E.V, Halavaty, A, Dubrovska, I, Bagnoli, F, Falugi, F, Bottomley, M, Grandi, G, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-02-11 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | 1.75 Angstrom Crystal Structure of Superantigen-like Protein, Exotoxin from Staphylococcus aureus, in Complex with Sialyl-LewisX.
To Be Published
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6GQO
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) | | Descriptor: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2 | | Authors: | Ogg, D.J, Schimpl, M, Hardy, C.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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5I4R
 | | Contact-dependent inhibition system from Escherichia coli NC101 - ternary CdiA/CdiI/EF-Tu complex (trypsin-modified) | | Descriptor: | Contact-dependent inhibitor A, Contact-dependent inhibitor I, Elongation factor Tu, ... | | Authors: | Michalska, K, Stols, L, Eschenfeldt, W, Hayes, C.S, Goulding, C.W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI) | | Deposit date: | 2016-02-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure of a novel antibacterial toxin that exploits elongation factor Tu to cleave specific transfer RNAs.
Nucleic Acids Res., 45, 2017
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8D2M
 | | Covalent Schiff base complex of YedK C2A and abasic DNA | | Descriptor: | Abasic site processing protein YedK, DNA (5'-D(*GP*TP*CP*(PED)P*GP*GP*A)-3') | | Authors: | Eichman, B.F, Paulin, K.A. | | Deposit date: | 2022-05-30 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.821 Å) | | Cite: | The SOS response-associated peptidase (SRAP) domain of YedK catalyzes ring opening of abasic sites and reversal of its DNA-protein cross-link.
J.Biol.Chem., 298, 2022
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8Q0R
 | | X-ray structure of MNEI mutant Mut9 (E23A, C41A, Y65R, S76Y) | | Descriptor: | ACETATE ION, Monellin chain B,Monellin chain A, SULFATE ION | | Authors: | Ferraro, G, Merlino, A, Lucignano, R, Picone, D. | | Deposit date: | 2023-07-29 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural insights and aggregation propensity of a super-stable monellin mutant: A new potential building block for protein-based nanostructured materials.
Int.J.Biol.Macromol., 254, 2024
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5I5Z
 | | CDK8-CYCC IN COMPLEX WITH 8-(1-Methyl-2,2-dioxo-2,3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-[1,6]naphthyridine-2-carboxylic acid methylamide | | Descriptor: | Cyclin-C, Cyclin-dependent kinase 8, FORMIC ACID, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2016-02-15 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19.
Acs Med.Chem.Lett., 7, 2016
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6H08
 | | The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with a His175Me-His proximal ligand substitution | | Descriptor: | COBALT (II) ION, Cytochrome c peroxidase, mitochondrial, ... | | Authors: | Ortmayer, M, Levy, C, Green, A.P. | | Deposit date: | 2018-07-06 | | Release date: | 2020-02-12 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rewiring the "Push-Pull" Catalytic Machinery of a Heme Enzyme Using an Expanded Genetic Code.
Acs Catalysis, 10, 2020
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8DJ0
 | | Crystal structure of NavAb L123T as a basis for the human Nav1.7 Inherited Erythromelalgia I848T mutation | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Ion transport protein | | Authors: | Wisedchaisri, G, Gamal El-Din, T.M, Zheng, N, Catterall, W.A. | | Deposit date: | 2022-06-29 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for severe pain caused by mutations in the S4-S5 linkers of voltage-gated sodium channel Na V 1.7.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7Z1R
 | | X-ray crystal structure of SLPYL1-E151D mutant ABA complex | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, GLYCEROL, SlPYL1-E151D ABA | | Authors: | Infantes, L, Albert, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Structure-Based Modulation of the Ligand Sensitivity of a Tomato Dimeric Abscisic Acid Receptor Through a Glu to Asp Mutation in the Latch Loop.
Front Plant Sci, 13, 2022
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8PPL
 | | MERS-CoV Nsp1 bound to the human 43S pre-initiation complex | | Descriptor: | 18S rRNA, 40S ribosomal protein S10, 40S ribosomal protein S11, ... | | Authors: | Schubert, K, Karousis, E.D, Ban, I, Lapointe, C.P, Leibundgut, M, Baeumlin, E, Kummerant, E, Scaiola, A, Schoenhut, T, Ziegelmueller, J, Puglisi, J.D, Muehlemann, O, Ban, N. | | Deposit date: | 2023-07-07 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Universal features of Nsp1-mediated translational shutdown by coronaviruses.
Mol.Cell, 83, 2023
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6GFK
 | | delta-N METTL16 MTase domain | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, U6 small nuclear RNA (adenine-(43)-N(6))-methyltransferase | | Authors: | Chen, K.M, Mendel, M, Homolka, D, McCarthy, A.A, Pillai, R.S. | | Deposit date: | 2018-04-30 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Methylation of Structured RNA by the m6A Writer METTL16 Is Essential for Mouse Embryonic Development.
Mol. Cell, 71, 2018
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4WOE
 | | The duplicated taurocyamine kinase from Schistosoma mansoni with bound transition state analog (TSA) components | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, NITRATE ION, ... | | Authors: | Merceron, R, Awama, A, Montserret, R, Marcillat, O, Gouet, P. | | Deposit date: | 2014-10-15 | | Release date: | 2015-04-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Substrate-free and -bound Crystal Structures of the Duplicated Taurocyamine Kinase from the Human Parasite Schistosoma mansoni.
J.Biol.Chem., 290, 2015
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6W8Y
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | 2-oxo-2,3-dihydropyrimidine-4-carboxylic acid, Nonstructural polyprotein | | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | | Deposit date: | 2020-03-21 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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6W91
 | | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | | Descriptor: | Nonstructural polyprotein, methyl 2-oxo-2,5-dihydropyrimidine-4-carboxylate | | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | | Deposit date: | 2020-03-21 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Plos One, 16, 2021
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8PPK
 | | Bat-Hp-CoV Nsp1 and eIF1 bound to the human 40S small ribosomal subunit | | Descriptor: | 18S rRNA, 40S ribosomal protein S10, 40S ribosomal protein S11, ... | | Authors: | Schubert, K, Karousis, E.D, Ban, I, Lapointe, C.P, Leibundgut, M, Baeumlin, E, Kummerant, E, Scaiola, A, Schoenhut, T, Ziegelmueller, J, Puglisi, J.D, Muehlemann, O, Ban, N. | | Deposit date: | 2023-07-07 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Universal features of Nsp1-mediated translational shutdown by coronaviruses.
Mol.Cell, 83, 2023
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6GHN
 | | HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P9-Phe. | | Descriptor: | ARG-LEU-PRO-ALA-LYS-ALA-PRO-LEU-PHE, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K. | | Deposit date: | 2018-05-08 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.542 Å) | | Cite: | Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
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5MZE
 | | Crystal structure of mouse MTH1 with 8-oxo-dGTP | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, COPPER (II) ION, ... | | Authors: | Narwal, M, Jemth, A.-S, Helleday, T, Stenmark, P. | | Deposit date: | 2017-01-31 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Biochemistry, 57, 2018
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