6Y7W
| Fragment KCL_1337 in complex with MAP kinase p38-alpha | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
|
|
6YCU
| Fragment KCL_K777 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
|
|
4LFI
| Crystal structure of scCK2 alpha in complex with GMPPNP | Descriptor: | Casein kinase II subunit alpha, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Liu, H. | Deposit date: | 2013-06-27 | Release date: | 2014-03-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The multiple nucleotide-divalent cation binding modes of Saccharomyces cerevisiae CK2 alpha indicate a possible co-substrate hydrolysis product (ADP/GDP) release pathway. Acta Crystallogr.,Sect.D, 70, 2014
|
|
2HVH
| ddCTP:O6MeG pair in the polymerase active site (0 position) | Descriptor: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, 5'-D(*CP*A*TP*(6OG)P*CP*GP*AP*GP*TP*CP*AP*GP*G)-3', 5'-D(*CP*CP*TP*GP*AP*CP*TP*CP*(DDG))-3', ... | Authors: | Warren, J.J, Forsberg, L.J, Beese, L.S. | Deposit date: | 2006-07-28 | Release date: | 2006-12-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.492 Å) | Cite: | The structural basis for the mutagenicity of O6-methyl-guanine lesions. Proc.Natl.Acad.Sci.Usa, 103, 2006
|
|
6HY0
| Atomic models of P1, P4 C-terminal fragment and P8 fitted in the bacteriophage phi6 nucleocapsid reconstructed with icosahedral symmetry | Descriptor: | Major Outer Capsid Protein P8, Major inner protein P1, Packaging Enzyme P4 | Authors: | El Omari, K, Ilca, S.L, Stuart, D.I, Huiskonen, J.T. | Deposit date: | 2018-10-18 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Multiple liquid crystalline geometries of highly compacted nucleic acid in a dsRNA virus. Nature, 570, 2019
|
|
2BAN
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R157208 | Descriptor: | 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE, MANGANESE (II) ION, Reverse transcriptase P51 subunit, ... | Authors: | Das, K, Arnold, E. | Deposit date: | 2005-10-14 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.95 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
|
|
2BE2
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with R221239 | Descriptor: | 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Himmel, D.M, 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, Nguyen, C.H, Grierson, D.S, Arnold, E. | Deposit date: | 2005-10-21 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.43 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
|
|
5O1W
| |
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
|
|
4HGA
| Structure of the variant histone H3.3-H4 heterodimer in complex with its chaperone DAXX | Descriptor: | Death domain-associated protein 6, Histone H3.3, Histone H4, ... | Authors: | Liu, C.P, Xiong, C.Y, Wang, M.Z, Yu, Z.L, Yang, N, Chen, P, Zhang, Z.G, Li, G.H, Xu, R.M. | Deposit date: | 2012-10-07 | Release date: | 2012-11-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.799 Å) | Cite: | Structure of the variant histone H3.3-H4 heterodimer in complex with its chaperone DAXX. Nat.Struct.Mol.Biol., 19, 2012
|
|
6NZ2
| |
6BW4
| Crystal structure of RBBP4 in complex with PRDM16 N-terminal peptide | Descriptor: | Histone-binding protein RBBP4, PR domain zinc finger protein 16, UNKNOWN ATOM OR ION | Authors: | Ivanochko, D, Halabelian, L, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-12-14 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Direct interaction between the PRDM3 and PRDM16 tumor suppressors and the NuRD chromatin remodeling complex. Nucleic Acids Res., 47, 2019
|
|
6BW3
| Crystal structure of RBBP4 in complex with PRDM3 N-terminal peptide | Descriptor: | Histone-binding protein RBBP4, MDS1 and EVI1 complex locus protein MDS1, UNKNOWN ATOM OR ION | Authors: | Ivanochko, D, Halabelian, L, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-12-14 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Direct interaction between the PRDM3 and PRDM16 tumor suppressors and the NuRD chromatin remodeling complex. Nucleic Acids Res., 47, 2019
|
|
1JFI
| Crystal Structure of the NC2-TBP-DNA Ternary Complex | Descriptor: | 5'-D(*G*GP*AP*GP*CP*CP*CP*TP*TP*TP*TP*AP*TP*AP*GP*CP*CP*AP*A)-3', 5'-D(*TP*TP*GP*GP*CP*TP*AP*TP*AP*AP*AP*AP*GP*GP*GP*CP*TP*CP*C)-3', TATA-BOX-BINDING PROTEIN (TBP), ... | Authors: | Kamada, K, Shu, F, Chen, H, Malik, S, Stelzer, G, Roeder, R.G, Meisterernst, M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2001-06-20 | Release date: | 2001-07-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Crystal structure of negative cofactor 2 recognizing the TBP-DNA transcription complex. Cell(Cambridge,Mass.), 106, 2001
|
|
4X6R
| An Isoform-specific Myristylation Switch Targets RIIb PKA Holoenzymes to Membranes | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Zhang, P, Ye, F, Bastidas, A.C, Kornev, A.P, Ginsberg, M.H, Wu, J, Taylor, S.S. | Deposit date: | 2014-12-09 | Release date: | 2015-07-22 | Last modified: | 2020-06-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | An Isoform-Specific Myristylation Switch Targets Type II PKA Holoenzymes to Membranes. Structure, 23, 2015
|
|
6B41
| Menin bound to M-525 | Descriptor: | Menin, methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate, praseodymium triacetate | Authors: | Stuckey, J.A. | Deposit date: | 2017-09-25 | Release date: | 2018-01-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Design of the First-in-Class, Highly Potent Irreversible Inhibitor Targeting the Menin-MLL Protein-Protein Interaction. Angew. Chem. Int. Ed. Engl., 57, 2018
|
|
7KBC
| The crystal structure of the 2009/H1N1/California PA endonuclease mutant E119D (construct with truncated loop 51-72) in complex with baloxavir acid | Descriptor: | Baloxavir acid, GLYCEROL, Hexa Vinylpyrrolidone K15, ... | Authors: | Cuypers, M.G, Kumar, G, Slavish, J, White, S.W. | Deposit date: | 2020-10-02 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural insights into the substrate specificity of the endonuclease activity of the influenza virus cap-snatching mechanism. Nucleic Acids Res., 49, 2021
|
|
7KAF
| The crystal structure of the 2009/H1N1/California PA endonuclease I38T (construct with truncated loop 51-72) in complex with baloxavir acid | Descriptor: | Baloxavir acid, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Kumar, G, Slavish, J, White, S.W. | Deposit date: | 2020-09-30 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural insights into the substrate specificity of the endonuclease activity of the influenza virus cap-snatching mechanism. Nucleic Acids Res., 49, 2021
|
|
6W7A
| The crystal structure of the 2009/H1N1/California PA endonuclease mutant E119D bound to DNA oligomer TAGCAT (uncleaved, 5mM overnight DNA soak) | Descriptor: | DNA (5'-D(P*TP*AP*GP*CP*AP*T)-3'), GLYCEROL, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Kumar, G, Webb, T, White, S.W. | Deposit date: | 2020-03-18 | Release date: | 2021-02-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural insights into the substrate specificity of the endonuclease activity of the influenza virus cap-snatching mechanism. Nucleic Acids Res., 49, 2021
|
|
6FS6
| |
6FS7
| |
5BUI
| ERK2 complexed with 2-pyridiyl tetrahydroazaindazole | Descriptor: | 3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase 1, NICKEL (II) ION | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | Deposit date: | 2015-06-03 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase. Bioorg.Med.Chem.Lett., 25, 2015
|
|
5BUE
| ERK2 complexed with N-benzylpyridone tetrahydroazaindazole | Descriptor: | 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, Mitogen-activated protein kinase 1, NICKEL (II) ION | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | Deposit date: | 2015-06-03 | Release date: | 2015-07-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase. Bioorg.Med.Chem.Lett., 25, 2015
|
|
8FLK
| Cryo-EM structure of STING oligomer bound to cGAMP and NVS-STG2 | Descriptor: | 4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid, Stimulator of interferon genes protein, cGAMP | Authors: | Li, J, Canham, S.M, Zhang, X, Bai, X, Feng, Y. | Deposit date: | 2022-12-21 | Release date: | 2023-11-01 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Activation of human STING by a molecular glue-like compound. Nat.Chem.Biol., 20, 2024
|
|
8FLM
| Cryo-EM structure of STING oligomer bound to cGAMP, NVS-STG2 and C53 | Descriptor: | 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide, 4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid, Stimulator of interferon genes protein, ... | Authors: | Li, J, Canham, S.M, Zhang, X, Bai, X, Feng, Y. | Deposit date: | 2022-12-21 | Release date: | 2023-11-01 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Activation of human STING by a molecular glue-like compound. Nat.Chem.Biol., 20, 2024
|
|