6Y7Z
 
 | | Fragment KCL_914 in complex with MAP kinase p38-alpha | | Descriptor: | 1-(1-adamantyl)-3-ethyl-guanidine, 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 (1.35 Å) | | Cite: | Fragment KCL_914 in complex with MAP kinase p38-alpha
To Be Published
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6Y85
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7A7H
 | | Crystal structure of PPARgamma in complex with compound TK90 | | Descriptor: | (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | | Authors: | Ni, X, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-08-28 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator.
J.Med.Chem., 64, 2021
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6Y8O
 | | Mycobacterium smegmatis GyrB 22kDa ATPase sub-domain in complex with novobiocin | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DNA gyrase subunit B, ... | | Authors: | Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A. | | Deposit date: | 2020-03-05 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
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6NQA
 | | Active state Dot1L bound to the H2B-Ubiquitinated nucleosome, 1-to-1 complex | | Descriptor: | 601 DNA Strand 1, 601 DNA Strand 2, Histone H2A type 1, ... | | Authors: | Worden, E.J, Hoffmann, N.A, Wolberger, C. | | Deposit date: | 2019-01-19 | | Release date: | 2019-02-20 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Mechanism of Cross-talk between H2B Ubiquitination and H3 Methylation by Dot1L.
Cell, 176, 2019
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6NX7
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6ZZI
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6Y23
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6Y3G
 | | Crystal structure of phenylalanine tRNA from Escherichia coli | | Descriptor: | CALCIUM ION, GLYCEROL, GUANIDINE, ... | | Authors: | Bourgeois, G, Mechulam, Y, Schmitt, E. | | Deposit date: | 2020-02-18 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis of the interaction between cyclodipeptide synthases and aminoacylated tRNA substrates.
Rna, 26, 2020
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8Q7O
 | | Crystal structure of the FZD3 cysteine-rich domain in complex with a nanobody (14478) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Hillier, J.S, Zhao, Y, Malinauskas, T, Jones, E.Y. | | Deposit date: | 2023-08-16 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural insights into Frizzled3 through nanobody modulators.
Nat Commun, 15, 2024
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6P82
 | | Structure of P. aeruginosa ATCC27853 CdnD, Apo form 1 | | Descriptor: | Nucleotidyltransferase, SULFATE ION | | Authors: | Ye, Q, Corbett, K.D. | | Deposit date: | 2019-06-06 | | Release date: | 2019-12-25 | | Last modified: | 2020-03-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | HORMA Domain Proteins and a Trip13-like ATPase Regulate Bacterial cGAS-like Enzymes to Mediate Bacteriophage Immunity.
Mol.Cell, 77, 2020
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7U3T
 | | [F223] Self-assembling tensegrity triangle with two turns, two turns and three turns of DNA per axis by extension with P1 symmetry | | Descriptor: | DNA (31-MER), DNA (5'-D(*AP*AP*CP*CP*TP*AP*CP*CP*TP*GP*GP*CP*AP*GP*GP*AP*CP*GP*AP*CP*T)-3'), DNA (5'-D(*CP*AP*CP*GP*AP*GP*CP*CP*TP*GP*AP*TP*CP*GP*GP*AP*CP*AP*AP*GP*A)-3'), ... | | Authors: | Woloszyn, K, Vecchioni, S, Seeman, N.C, Sha, R, Ohayon, Y.P, Zhu, E. | | Deposit date: | 2022-02-28 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (4.69 Å) | | Cite: | Augmented DNA Nanoarchitectures: A Structural Library of 3D Self-Assembling Tensegrity Triangle Variants.
Adv Mater, 34, 2022
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6Y6L
 | | Structure the ananain protease from Ananas comosus with a thiomethylated catalytic cysteine | | Descriptor: | Ananain, GLYCEROL, SULFATE ION | | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | | Deposit date: | 2020-02-26 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
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6YB9
 | | Human octameric PAICS in complex with SAICAR, AMP-PNP, and magnesium | | Descriptor: | (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Skerlova, J, Unterlass, J, Gottmann, M, Homan, E, Helleday, T, Jemth, A.S, Stenmark, P. | | Deposit date: | 2020-03-16 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.406 Å) | | Cite: | Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
J.Biol.Chem., 295, 2020
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8BWU
 | | Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Transcription factor ETV6,Proofreading exoribonuclease nsp14, ZINC ION | | Authors: | Konkolova, E, Klima, M, Boura, E, Jin, J, Kaniskan, H.U, Han, Y, Vedadi, M. | | Deposit date: | 2022-12-07 | | Release date: | 2023-10-11 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
Digit Discov, 2024
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6YTS
 | | Solution NMR structure of type-I ribosome-inactivating protein trichobakin (TBK) | | Descriptor: | Trichobakin | | Authors: | Britikov, V.V, Bocharov, E.V, Britikova, E.V, Le, T.B.T, Phan, C.V, Boyko, K.M, Arseniev, A.S, Usanov, S.A. | | Deposit date: | 2020-04-24 | | Release date: | 2020-05-06 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Structure and dynamics of type-I ribosome-inactivating protein trichobakin (TBK)
To Be Published
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7U4R
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Gentzel, E, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-02-28 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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6Y1Z
 | | Mouse serotonin 5HT3 receptor in complex with palonosetron | | Descriptor: | (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zarkadas, E, Perot, J, Nury, H. | | Deposit date: | 2020-02-14 | | Release date: | 2020-03-04 | | Last modified: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (2.82 Å) | | Cite: | The Binding of Palonosetron and Other Antiemetic Drugs to the Serotonin 5-HT3 Receptor.
Structure, 28, 2020
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6YCB
 | | Structure the ananain protease from Ananas comosus covalently bound to with the E64 inhibitor | | Descriptor: | Ananain, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.257 Å) | | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
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6ZRF
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6PLR
 | | CryoEM structure of zebra fish alpha-1 glycine receptor bound with glycine in nanodisc, desensitized state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, Glycine receptor subunit alphaZ1, ... | | Authors: | Yu, J, Zhu, H, Gouaux, E. | | Deposit date: | 2019-07-01 | | Release date: | 2021-01-06 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Mechanism of gating and partial agonist action in the glycine receptor.
Cell, 184, 2021
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6Y6T
 | | Mouse Galactocerebrosidase complexed with galacto-noeurostegine GNS at pH 4.6 | | Descriptor: | (1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Deane, J.E, McLoughlin, J. | | Deposit date: | 2020-02-27 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Bicyclic Form of galacto -Noeurostegine Is a Potent Inhibitor of beta-Galactocerebrosidase.
Acs Med.Chem.Lett., 12, 2021
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6PS1
 | | XFEL beta2 AR structure by ligand exchange from Alprenolol to Timolol. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol, CHOLESTEROL, ... | | Authors: | Ishchenko, A, Stauch, B, Han, G.W, Batyuk, A, Shiriaeva, A, Li, C, Zatsepin, N.A, Weierstall, U, Liu, W, Nango, E, Nakane, T, Tanaka, R, Tono, K, Joti, Y, Iwata, S, Moraes, I, Gati, C, Cherezov, C. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Toward G protein-coupled receptor structure-based drug design using X-ray lasers.
Iucrj, 6, 2019
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6XRC
 | | Apo NIS synthetase DesD variant R306Q | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Desferrioxamine E biosynthesis protein DesD, GLYCEROL, ... | | Authors: | Hoffmann, K.M. | | Deposit date: | 2020-07-11 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Cofactor Complexes of DesD, a Model Enzyme in the Virulence-related NIS Synthetase Family.
Biochemistry, 59, 2020
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6P8O
 | | Structure of P. aeruginosa ATCC27853 HORMA2-deltaC | | Descriptor: | CHLORIDE ION, HORMA domain containing protein, NICKEL (II) ION | | Authors: | Ye, Q, Corbett, K.D, Lau, R.K. | | Deposit date: | 2019-06-07 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | HORMA Domain Proteins and a Trip13-like ATPase Regulate Bacterial cGAS-like Enzymes to Mediate Bacteriophage Immunity.
Mol.Cell, 77, 2020
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