8OO2
 
 | | ChdA complex with amido-chelocardin | | Descriptor: | 2-carboxamido-2-deacetyl-chelocardin, MAGNESIUM ION, Putative transcriptional regulator | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2023-04-04 | | Release date: | 2023-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Revision of the Absolute Configurations of Chelocardin and Amidochelocardin.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8P9E
 | | Crystal structure of wild type p63-p73 heterotetramer (tetramerisation domain) in complex with darpin 1810 F11 | | Descriptor: | Darpin 1810 F11, GLYCEROL, Isoform 2 of Tumor protein 63, ... | | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-05 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | DARPins detect the formation of hetero-tetramers of p63 and p73 in epithelial tissues and in squamous cell carcinoma.
Cell Death Dis, 14, 2023
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8OVE
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8OVA
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8OHZ
 | | Yeast 20S proteasome in complex with a photoswitchable cepafungin derivative (transCep1) | | Descriptor: | (2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Morstein, J, Amatuni, A, Schuster, A, Kuttenlochner, W, Ko, T, Groll, M, Adibekian, A, Renata, H, Trauner, D.H. | | Deposit date: | 2023-03-21 | | Release date: | 2023-12-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Optical Control of Proteasomal Protein Degradation with a Photoswitchable Lipopeptide.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8OI1
 | | Yeast 20S proteasome in complex with a photoswitchable cepafungin derivative (transCep4) | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | | Authors: | Morstein, J, Amatuni, A, Schuster, A, Kuttenlochner, W, Ko, T, Groll, M, Adibekian, A, Renata, H, Trauner, D.H. | | Deposit date: | 2023-03-21 | | Release date: | 2023-12-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Optical Control of Proteasomal Protein Degradation with a Photoswitchable Lipopeptide.
Angew.Chem.Int.Ed.Engl., 63, 2024
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7YV1
 | | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor LUNA18 and KA30L Fab | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, KA30L Fab H-chain, ... | | Authors: | Irie, M, Fukami, T.A, Matsuo, A, Saka, K, Nishimura, M, Saito, H, Torizawa, T, Tanada, M, Ohta, A. | | Deposit date: | 2022-08-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.454 Å) | | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
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7YUZ
 | | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784 | | Descriptor: | AP8784, GUANOSINE-5'-DIPHOSPHATE, IODIDE ION, ... | | Authors: | Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T. | | Deposit date: | 2022-08-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.878 Å) | | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
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3NM1
 | | The Crystal Structure of Candida glabrata THI6, a Bifunctional Enzyme involved in Thiamin Biosyhthesis of Eukaryotes | | Descriptor: | 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE, 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid, MAGNESIUM ION, ... | | Authors: | Paul, D, Chatterjee, A, Begley, T.P, Ealick, S.E. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.211 Å) | | Cite: | Domain Organization in Candida glabrata THI6, a Bifunctional Enzyme Required for Thiamin Biosynthesis in Eukaryotes .
Biochemistry, 49, 2010
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3N6O
 | | Crystal structure of the GEF and P4M domain of DrrA/SidM from Legionella pneumophila | | Descriptor: | SULFATE ION, guanine nucleotide exchange factor | | Authors: | Schoebel, S, Blankenfeldt, W, Goody, R.S, Itzen, A. | | Deposit date: | 2010-05-26 | | Release date: | 2010-07-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | High-affinity binding of phosphatidylinositol 4-phosphate by Legionella pneumophila DrrA.
Embo Rep., 11, 2010
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3N76
 | | Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5 | | Descriptor: | (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID, 3-dehydroquinate dehydratase | | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | | Deposit date: | 2010-05-26 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
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6TEG
 | | Crystal structure of monooxygenase RutA complexed with uracil and dioxygen under 1.5 MPa / 15 bars of oxygen pressure. | | Descriptor: | FLAVIN MONONUCLEOTIDE, OXYGEN MOLECULE, Pyrimidine monooxygenase RutA, ... | | Authors: | Saleem-Batcha, R, Matthews, A, Teufel, R. | | Deposit date: | 2019-11-11 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases.
Nat.Chem.Biol., 16, 2020
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3N9I
 | | Crystal structure of tryptophanyl-tRNA synthetase from Yersinia pestis CO92 | | Descriptor: | CALCIUM ION, GLYCEROL, Tryptophanyl-tRNA synthetase | | Authors: | Nocek, B, Maltseva, N, Papazisi, L, Anderson, W, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-05-30 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of tryptophanyl-tRNA synthetase from Yersinia pestis CO92
TO BE PUBLISHED
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6TDT
 | | Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-11-10 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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3N4A
 | | Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol | | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, S-1,2-PROPANEDIOL, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-05-21 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3N4K
 | | Putative RNA methyltransferase from Yersinia pestis in complex with S-ADENOSYL-L-HOMOCYSTEINE. | | Descriptor: | RNA methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Osipiuk, J, Maltseva, N, Peterson, S, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-05-21 | | Release date: | 2010-06-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | X-ray crystal structure of putative RNA methyltransferase from Yersinia pestis.
To be Published
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3N55
 | | SO1698 protein, an aspartic peptidase from Shewanella oneidensis. | | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, Peptidase, ... | | Authors: | Osipiuk, J, Mulligan, R, Collart, F, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-05-24 | | Release date: | 2010-06-02 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Characterization of member of DUF1888 protein family, self-cleaving and self-assembling endopeptidase.
J.Biol.Chem., 287, 2012
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6TK4
 | | Femtosecond to millisecond structural changes in a light-driven sodium pump: 1ns+16ns structure of KR2 with extrapolated, light and dark datasets | | 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: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Femtosecond-to-millisecond structural changes in a light-driven sodium pump.
Nature, 583, 2020
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3NL5
 | | The Crystal Structure of Candida glabrata THI6, a Bifunctional Enzyme involved in Thiamin Biosyhthesis of Eukaryotes | | Descriptor: | 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Paul, D, Chatterjee, A, Begley, T.P, Ealick, S.E. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Domain Organization in Candida glabrata THI6, a Bifunctional Enzyme Required for Thiamin Biosynthesis in Eukaryotes .
Biochemistry, 49, 2010
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6TK6
 | | Femtosecond to millisecond structural changes in a light-driven sodium pump: Dark structure in neutral conditions with attached light datasets at 800fs, 2ps, 100ps, 1ns, 16ns, 1us, 30us, 150us, 1ms and 20ms | | 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: | 2024-01-24 | | 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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6TMP
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.076 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TMU
 | | Crystal structure of the chaperonin gp146 from the bacteriophage EL 2 (Pseudomonas aeruginosa) in presence of ATP-BeFx, crystal form II | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Bracher, A, Paul, S.S, Wang, H, Wischnewski, N, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2019-12-05 | | Release date: | 2020-04-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.54 Å) | | Cite: | Structure and conformational cycle of a bacteriophage-encoded chaperonin.
Plos One, 15, 2020
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3N86
 | | Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4 | | Descriptor: | (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | | Deposit date: | 2010-05-27 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
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6TNH
 | | Deoxyguanylosuccinate synthase (DgsS) quaternary structure with AMPPcP, dGMP, Asp, Magnesium at 2.21 Angstrom resolution | | Descriptor: | 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, ASPARTIC ACID, Adenylosuccinate synthetase, ... | | Authors: | Sleiman, D, Loc'h, J, Haouz, A, Kaminski, P.A. | | Deposit date: | 2019-12-08 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | A third purine biosynthetic pathway encoded by aminoadenine-based viral DNA genomes.
Science, 372, 2021
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3NN7
 | | Crystal structure of Thermolysin in complex with 2-bromoacetate | | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-06-23 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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