4I76
| Crystal structure of transcriptional regulator TM1030 with octanol | Descriptor: | 1,2-ETHANEDIOL, OCTAN-1-OL, Transcriptional regulator, ... | Authors: | Koclega, K.D, Chruszcz, M, Cooper, D.R, Petkowski, J.J, Tkaczuk, K.L, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-11-30 | Release date: | 2013-01-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of transcriptional regulator TM1030 with octanol To be Published
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4ZYD
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4I7C
| Siah1 mutant bound to synthetic peptide (ACE)KLRPV(23P)MVRPWVR | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, E3 ubiquitin-protein ligase SIAH1, Protein phyllopod, ... | Authors: | Santelli, E, Stebbins, J.L, Feng, Y, De, S.K, Purves, A, Motamedchaboki, K, Wu, B, Ronai, Z.A, Liddington, R.C, Pellecchia, M. | Deposit date: | 2012-11-30 | Release date: | 2013-08-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of covalent siah inhibitors. Chem.Biol., 20, 2013
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4I7Q
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6KDU
| Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | Descriptor: | ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ... | Authors: | Ramachandran, R, Shukla, A, Afsar, M. | Deposit date: | 2019-07-02 | Release date: | 2020-07-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Salt bridges at the subdomain interfaces of the adenylation domain and active-site residues of Mycobacterium tuberculosis NAD + -dependent DNA ligase A (MtbLigA) are important for the initial steps of nick-sealing activity. Acta Crystallogr D Struct Biol, 77, 2021
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1KWD
| SOLUTION STRUCTURE OF THE CENTRAL CONSERVED REGION OF HUMAN RESPIRATORY SYNCYTIAL VIRUS ATTACHMENT GLYCOPROTEIN G 187 | Descriptor: | MAJOR SURFACE GLYCOPROTEIN G | Authors: | Sugawara, M, Czaplicki, J, Ferrage, J, Haeuw, J.F, Power, U.F, Corvaia, N, Nguyen, T, Beck, A, Milon, A. | Deposit date: | 2002-01-29 | Release date: | 2003-06-17 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Structure-antigenicity relationship studies of the central conserved region of human respiratory syncytial virus protein G. J.Pept.Res., 60, 2002
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4NMU
| Crystal Structure of Thiol-disulfide Oxidoreductase from Bacillus str. 'Ames Ancestor' | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kim, Y, Zhou, M, Shatsman, S, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-11-15 | Release date: | 2013-12-18 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal Structure of Thiol-disulfide Oxidoreductase from Bacillus str. 'Ames Ancestor' To be Published
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4H7F
| Crystal structure of haloalkane dehalogenase LinB V134I mutant from Sphingobium sp. MI1205 | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Okai, M, Ohtsuka, J, Imai, L.F, Mase, T, Moriuchi, R, Tsuda, M, Nagata, K, Nagata, Y, Tanokura, M. | Deposit date: | 2012-09-20 | Release date: | 2013-06-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure and Site-Directed Mutagenesis Analyses of Haloalkane Dehalogenase LinB from Sphingobium sp. Strain MI1205. J.Bacteriol., 195, 2013
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6RFL
| Structure of the complete Vaccinia DNA-dependent RNA polymerase complex | Descriptor: | DNA-dependent RNA polymerase subunit rpo132, DNA-dependent RNA polymerase subunit rpo147, DNA-dependent RNA polymerase subunit rpo18, ... | Authors: | Grimm, C, Hillen, S.H, Bedenk, K, Bartuli, J, Neyer, S, Zhang, Q, Huettenhofer, A, Erlacher, M, Dienemann, C, Schlosser, A, Urlaub, H, Boettcher, B, Szalay, A.A, Cramer, P, Fischer, U. | Deposit date: | 2019-04-15 | Release date: | 2019-12-11 | Last modified: | 2024-10-09 | Method: | ELECTRON MICROSCOPY (2.76 Å) | Cite: | Structural Basis of Poxvirus Transcription: Vaccinia RNA Polymerase Complexes. Cell, 179, 2019
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1KWF
| Atomic Resolution Structure of an Inverting Glycosidase in Complex with Substrate | Descriptor: | Endoglucanase A, beta-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Guerin, D.M.A, Lascombe, M.-B, Costabel, M, Souchon, H, Lamzin, V, Beguin, P, Alzari, P.M. | Deposit date: | 2002-01-29 | Release date: | 2002-03-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Atomic (0.94 A) resolution structure of an inverting glycosidase in complex with substrate. J.Mol.Biol., 316, 2002
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4NO4
| Crystal Structure of Galectin-1 L11A mutant | Descriptor: | GLYCEROL, Galectin-1, MAGNESIUM ION, ... | Authors: | Dessau, M. | Deposit date: | 2013-11-19 | Release date: | 2014-12-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Crystal Structure of Galectin-1 L11A mutant To be Published
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3DXS
| Crystal structure of a copper binding domain from HMA7, a P-type ATPase | Descriptor: | Copper-transporting ATPase RAN1, LITHIUM ION, ZINC ION | Authors: | Zimmermann, M, Xiao, Z, Clarke, O.B, Gulbis, J.M, Wedd, A.G. | Deposit date: | 2008-07-25 | Release date: | 2009-08-11 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Metal binding affinities of Arabidopsis zinc and copper transporters: selectivities match the relative, but not the absolute, affinities of their amino-terminal domains. Biochemistry, 48, 2009
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1KNV
| Bse634I restriction endonuclease | Descriptor: | ACETATE ION, Bse634I restriction endonuclease, CHLORIDE ION | Authors: | Grazulis, S, Deibert, M, Rimseliene, R, Skirgaila, R, Sasnauskas, G, Lagunavicius, A, Repin, V, Urbanke, C, Huber, R, Siksnys, V. | Deposit date: | 2001-12-19 | Release date: | 2002-02-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Crystal structure of the Bse634I restriction endonuclease: comparison of two enzymes recognizing the same DNA sequence. Nucleic Acids Res., 30, 2002
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5A8Y
| Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, MALONATE ION, ... | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | Deposit date: | 2015-07-17 | Release date: | 2016-08-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: In Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in a Pulmonary Arterial Hypertension Rat Model. Chemmedchem, 11, 2016
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4I2F
| Binary complex of mouse TdT with ssDNA | Descriptor: | 5'-D(P*AP*AP*AP*AP*A)-3', DNA nucleotidylexotransferase, MAGNESIUM ION, ... | Authors: | Gouge, J, Delarue, M. | Deposit date: | 2012-11-21 | Release date: | 2013-07-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of Intermediates along the Catalytic Cycle of Terminal Deoxynucleotidyltransferase: Dynamical Aspects of the Two-Metal Ion Mechanism. J.Mol.Biol., 425, 2013
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1KO9
| Native Structure of the Human 8-oxoguanine DNA Glycosylase hOGG1 | Descriptor: | 8-oxoguanine DNA glycosylase, SULFATE ION | Authors: | Bjoras, M, Seeberg, E, Luna, L, Pearl, L.H, Barrett, T.E. | Deposit date: | 2001-12-20 | Release date: | 2002-01-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Reciprocal "flipping" underlies substrate recognition and catalytic activation by the human 8-oxo-guanine DNA glycosylase. J.Mol.Biol., 317, 2002
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6TK7
| Femtosecond to millisecond structural changes in a light-driven sodium pump: Dark structure in acidic conditions | Descriptor: | EICOSANE, RETINAL, Sodium pumping rhodopsin | Authors: | Skopintsev, P, Ehrenberg, D, Weinert, T, James, D, Kar, R, Johnson, P, Ozerov, D, Furrer, A, Martiel, I, Dworkowski, F, Nass, K, Knopp, G, Cirelli, C, Gashi, D, Mous, S, Wranik, M, Gruhl, T, Kekilli, D, Bruenle, S, Deupi, X, Schertler, G.F.X, Benoit, R, Panneels, V, Nogly, P, Schapiro, I, Milne, C, Heberle, J, Standfuss, J. | Deposit date: | 2019-11-28 | Release date: | 2020-05-27 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Femtosecond-to-millisecond structural changes in a light-driven sodium pump. Nature, 583, 2020
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4I9D
| X-ray structure of NikA in complex with Fe-N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl | Descriptor: | ACETATE ION, GLYCEROL, Nickel-binding periplasmic protein, ... | Authors: | Cherrier, M.V, Amara, P, Iannello, M, Cavazza, C. | Deposit date: | 2012-12-05 | Release date: | 2013-04-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An artificial oxygenase built from scratch: substrate binding site identified using a docking approach. Angew.Chem.Int.Ed.Engl., 52, 2013
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4NPW
| Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine) | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | Authors: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | Deposit date: | 2013-11-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
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5RF2
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741969146 | Descriptor: | 1-azanylpropylideneazanium, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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1KE7
| CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE | Descriptor: | 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE, Cell division protein kinase 2 | Authors: | Bramson, H.N, Corona, J, Davis, S.T, Dickerson, S.H, Edelstein, M, Frye, S.V, Gampe, R.T, Hassell, A.H, Shewchuk, L.M, Kuyper, L.F. | Deposit date: | 2001-11-14 | Release date: | 2002-05-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis. J.Med.Chem., 44, 2001
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6FZA
| Crystal Structure of lipase from Geobacillus stearothermophilus T6 methanol stable variant A187F | Descriptor: | CALCIUM ION, Lipase, ZINC ION | Authors: | Gihaz, S, Kanteev, M, Pazy, Y, Fishman, A. | Deposit date: | 2018-03-14 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Filling the Void: Introducing Aromatic Interactions into Solvent Tunnels To Enhance Lipase Stability in Methanol. Appl.Environ.Microbiol., 84, 2018
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5RFG
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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3QKM
| Spirocyclic sulfonamides as AKT inhibitors | Descriptor: | N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase | Authors: | Xu, R, Banka, A, Blake, J.F, Mitchell, I.S, Wallace, E.M, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J. | Deposit date: | 2011-02-01 | Release date: | 2011-04-06 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA. Bioorg.Med.Chem.Lett., 21, 2011
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5RFU
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102121 | Descriptor: | 1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-15 | Release date: | 2020-03-25 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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