4Z41
 
 | | X-ray structure of the adduct formed in the reaction between lysozyme and a platinum(II) Compound with a S,O Bidentate Ligand (9a=Chloro-(1-(3'-hydroxy)-3-(methylthio)-3-thioxo-prop-1-en-1-olate-O,S)-(dimethylsulfoxide-S)-platinum(II)) | | Descriptor: | 1,2-ETHANEDIOL, 3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol, DIMETHYL SULFOXIDE, ... | | Authors: | Merlino, A. | | Deposit date: | 2015-04-01 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Platinum(II) Complexes with O,S Bidentate Ligands: Biophysical Characterization, Antiproliferative Activity, and Crystallographic Evidence of Protein Binding.
Inorg.Chem., 54, 2015
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8SL1
 | | Cryo-EM structure of PAPP-A2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Judge, R.A, Stoll, V.S, Eaton, D, Hao, Q, Bratkowski, M.A. | | Deposit date: | 2023-04-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Cryo-EM structure of human PAPP-A2 and mechanism of substrate recognition.
Commun Chem, 6, 2023
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4Z9W
 | | Structural studies on a non-toxic homologue of type II RIPs from Momordica charantia (bitter gourd)-Native-2 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chandran, T, Sharma, A, Vijayan, M. | | Deposit date: | 2015-04-12 | | Release date: | 2016-03-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural studies on a non-toxic homologue of type II RIPs from bitter gourd: Molecular basis of non-toxicity, conformational selection and glycan structure.
J.Biosci., 40, 2015
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6TGG
 | | scFv-1SM3 in complex with glycopeptide containing an sp2-imino sugar | | Descriptor: | 1,2-ETHANEDIOL, Mucin-1, ScFv_SM3, ... | | Authors: | Bermejo, I.A, Navo, C.D, Castro-Lopez, J, Samchez-Fernandez, E.M, Guerreiro, A, Avenoza, A, Busto, J.H, Garcia-Martin, F, Nishimura, S.I, Garcia-Fernandez, J.M, Ortiz-Mellet, C, Bernardes, G.J.L, Hurtado-Guerrero, R, Peregrina, J.M, Corzana, F. | | Deposit date: | 2019-11-15 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, conformational analysis and in vivo assays of an anti-cancer vaccine that features an unnatural antigen based on an sp 2 -iminosugar fragment.
Chem Sci, 11, 2020
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8SLZ
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5NJI
 | | Structure of the dehydratase domain of PpsC from Mycobacterium tuberculosis in complex with C12:1-CoA | | Descriptor: | Phthiocerol/phenolphthiocerol synthesis polyketide synthase type I PpsC, ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-dodec-2-enethioate | | Authors: | Gavalda, S, Faille, A, Mourey, L, Pedelacq, J.D. | | Deposit date: | 2017-03-28 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insights into Substrate Modification by Dehydratases from Type I Polyketide Synthases.
J. Mol. Biol., 429, 2017
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8T3I
 | | Crystal structure of mutant exfoliative toxin C (ExhC) from Mammaliicoccus sciuri | | Descriptor: | Exfoliative toxin C | | Authors: | Gismene, C, Calil, F.A, Hernandez Gonzalez, J.E, Ziem Nascimento, A.F, Santisteban, A.R.N, Arni, R.K, Barros Mariutti, R. | | Deposit date: | 2023-06-07 | | Release date: | 2023-11-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Necrotic activity of ExhC from Mammaliicoccus sciuri is mediated by specific amino acid residues.
Int.J.Biol.Macromol., 254, 2024
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3M9G
 | | Crystal structure of the three-PASTA-domain of a Ser/Thr kinase from Staphylococcus aureus | | Descriptor: | Protein kinase, ZINC ION | | Authors: | Paracuellos, P, Ballandras, A, Robert, X, Creze, C, Cozzone, A.J, Duclos, B, Gouet, P. | | Deposit date: | 2010-03-22 | | Release date: | 2010-11-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Extended Conformation of the 2.9-A Crystal Structure of the Three-PASTA Domain of a Ser/Thr Kinase from the Human Pathogen Staphylococcus aureus
J.Mol.Biol., 404, 2010
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8A7N
 | | Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125) | | Descriptor: | N-(3-azanylpropyl)-3-[[(3S)-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-N-methyl-benzamide, PHOSPHATE ION, T-box transcription factor T | | Authors: | Newman, J.A, Gavard, A, Aitkenhead, H, Imprachim, N, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Bountra, C, Gileadi, O. | | Deposit date: | 2022-06-21 | | Release date: | 2022-10-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125)
To Be Published
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7RF6
 | | RT XFEL structure of Photosystem II 250 microseconds after the second illumination at 2.01 Angstrom resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Hussein, R, Ibrahim, M, Bhowmick, A, Simon, P.S, Chatterjee, R, Lassalle, L, Doyle, M.D, Bogacz, I, Kim, I.-S, Cheah, M.H, Gul, S, de Lichtenberg, C, Chernev, P, Pham, C.C, Young, I.D, Carbajo, S, Fuller, F.D, Alonso-Mori, R, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bolotovski, R, Mendez, D, Holton, J.M, Moriarty, N.W, Adams, P.D, Bergmann, U, Sauter, N.K, Dobbek, H, Messinger, J, Zouni, A, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2021-07-13 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural dynamics in the water and proton channels of photosystem II during the S 2 to S 3 transition.
Nat Commun, 12, 2021
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6FC9
 | | The 1,8-bis(aminomethyl)anthracene and Quadruplex-duplex junction complex | | Descriptor: | DNA (27-MER), [8-(azaniumylmethyl)anthracen-1-yl]methylazanium | | Authors: | Santana, A, Serrano, I, Montalvillo-Jimenez, L, Corzana, F, Bastida, A, Jimenez-Barbero, J, Gonzalez, C, Asensio, J.L. | | Deposit date: | 2017-12-20 | | Release date: | 2019-04-10 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | De Novo Design of Selective Quadruplex-Duplex Junction Ligands and Structural Characterisation of Their Binding Mode: Targeting the G4 Hot-Spot.
Chemistry, 2020
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8SS1
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6T6H
 | | Apo structure of the Bottromycin epimerase BotH | | Descriptor: | BotH, SODIUM ION, SULFATE ION | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2019-10-18 | | Release date: | 2020-07-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Nat.Chem.Biol., 16, 2020
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6TDU
 | | Cryo-EM structure of Euglena gracilis mitochondrial ATP synthase, full dimer, rotational states 1 | | Descriptor: | 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Muhleip, A, Amunts, A. | | Deposit date: | 2019-11-10 | | Release date: | 2019-11-27 | | Method: | ELECTRON MICROSCOPY (4.32 Å) | | Cite: | Structure of a mitochondrial ATP synthase with bound native cardiolipin.
Elife, 8, 2019
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7T7E
 | | MA-1-206-OXA-23 3 minute complex | | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
Mbio, 13, 2022
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8ERD
 | | Cyclin-free CDK2 in complex with Cpd17 | | Descriptor: | (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone, Cyclin-dependent kinase 2 | | Authors: | Murray, J.M, Oh, A. | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Cyclin-free CDK2 in complex with Cpd17
To Be Published
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5H8B
 | | Crystal structure of CK2 with compound 2 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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6T6Z
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8OK2
 | | Bipartite interaction of TOPBP1 with the GINS complex | | Descriptor: | DNA replication complex GINS protein PSF1, DNA replication complex GINS protein PSF2, DNA replication complex GINS protein PSF3, ... | | Authors: | Day, M, Oliver, A.W, Pearl, L.H. | | Deposit date: | 2023-03-26 | | Release date: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | TopBP1 utilises a bipartite GINS binding mode to support genome replication.
Nat Commun, 15, 2024
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6ZEH
 | | Structure of PP1-spectrin alpha II chimera [PP1(7-304) + linker (G/S)x9 + spectrin alpha II (1025-1039)] bound to Phactr1 (516-580) | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, Phosphatase and actin regulator, ... | | Authors: | Mouilleron, S, Treisman, R, Fedoryshchak, R, Lee, R, Butler, A.M, Prechova, M. | | Deposit date: | 2020-06-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme.
Elife, 9, 2020
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8SRZ
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6Z4Z
 | | Crystal structure of CLK1 in complex with macrocycle ODS2004070 | | Descriptor: | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Dual specificity protein kinase CLK1, GLYCEROL, ... | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal structure of CLK1 in complex with macrocycle ODS2004070
To Be Published
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6T8U
 | | Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine | | Descriptor: | 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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5NMS
 | | Hsp21 dodecamer, structural model based on cryo-EM and homology modelling | | Descriptor: | 25.3 kDa heat shock protein, chloroplastic | | Authors: | Rutsdottir, G, Harmark, J, Koeck, P.J.B, Hebert, H, Soderberg, C.A.G, Emanuelsson, C. | | Deposit date: | 2017-04-07 | | Release date: | 2017-05-03 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (10 Å) | | Cite: | Structural model of dodecameric heat-shock protein Hsp21: Flexible N-terminal arms interact with client proteins while C-terminal tails maintain the dodecamer and chaperone activity.
J. Biol. Chem., 292, 2017
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6Z5D
 | | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082
To Be Published
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