6TN9
 
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6TND
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6TNB
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6HCW
 | | Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and a difluoro cyclohexyl chromone ligand | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, LYSINE, Lysine--tRNA ligase, ... | | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6KFY
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6TG8
 | | Crystal structure of the Kelch domain in complex with 11 amino acid peptide (model of the ETGE loop) | | Descriptor: | Kelch-like ECH-associated protein 1, SODIUM ION, VAL-ILE-ASN-PRO-GLU-THR-GLY-GLU-GLN-ILE-GLN | | Authors: | Kekez, I, Matic, S, Tomic, S, Matkovic-Calogovic, D. | | Deposit date: | 2019-11-15 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Binding of dipeptidyl peptidase III to the oxidative stress cell sensor Kelch-like ECH-associated protein 1 is a two-step process.
J.Biomol.Struct.Dyn., 39, 2021
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6HB8
 | | Crystal structure of OXA-517 beta-lactamase | | Descriptor: | 1,2-ETHANEDIOL, 2-ETHOXYETHANOL, Beta-lactamase, ... | | Authors: | Raczynska, J.E, Dabos, L, Zavala, A, Retailleau, P, Iorga, B, Jaskolski, M, Naas, T. | | Deposit date: | 2018-08-09 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Genetic, biochemical and structural characterization of OXA-517, an OXA-48-like extended-spectrum cephalosporins and carbapenems-hydrolyzing beta-lactamase
To Be Published
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4R5X
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6TCK
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with ULD-2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, ... | | Authors: | Welin, M, Kimbung, R, Focht, D. | | Deposit date: | 2019-11-06 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Rational design of balanced dual-targeting antibiotics with limited resistance.
Plos Biol., 18, 2020
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2Q7T
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6HCV
 | | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with a chromone ligand | | Descriptor: | 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, Lysine--tRNA ligase | | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HI2
 | | PI3 Kinase Delta in complex with 3{6[(1S,6R)3oxabicyclo[4.1.0]heptan6yl]pyridin2yl}phenol | | Descriptor: | 3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Convery, M.A, Summers, D, Peace, S. | | Deposit date: | 2018-08-29 | | Release date: | 2019-09-11 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
to be published
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4FXL
 | | Crystal structure of the D76N Beta-2 Microglobulin mutant | | Descriptor: | ACETATE ION, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ricagno, S, Bellotti, V, Pepys, M.B, Stoppini, M, Bolognesi, M. | | Deposit date: | 2012-07-03 | | Release date: | 2012-08-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Hereditary systemic amyloidosis due to Asp76Asn variant beta-2-microglobulin.
N.Engl.J.Med., 366, 2012
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4GMO
 | | Crystal structure of Syo1 | | Descriptor: | Putative uncharacterized protein | | Authors: | Bange, G, Sinning, I. | | Deposit date: | 2012-08-16 | | Release date: | 2012-10-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synchronizing nuclear import of ribosomal proteins with ribosome assembly.
Science, 338, 2012
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2PTA
 | | PANDINUS TOXIN K-A (PITX-KA) FROM PANDINUS IMPERATOR, NMR, 20 STRUCTURES | | Descriptor: | PANDINUS TOXIN K-ALPHA | | Authors: | Tenenholz, T.C, Rogowski, R.S, Collins, J.H, Blaustein, M.P, Weber, D.J. | | Deposit date: | 1996-11-26 | | Release date: | 1997-12-10 | | Last modified: | 2017-11-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure for Pandinus toxin K-alpha (PiTX-K alpha), a selective blocker of A-type potassium channels.
Biochemistry, 36, 1997
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6TQJ
 | | Crystal structure of the c14 ring of the F1FO ATP synthase from spinach chloroplast | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ATP synthase subunit c, chloroplastic, ... | | Authors: | Kovalev, K, Gushchin, I, Vlasov, A, Round, E, Polovinkin, V, Gordeliy, V. | | Deposit date: | 2019-12-16 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Unusual features of the c-ring of F1FOATP synthases.
Sci Rep, 9, 2019
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2Q6J
 | | Crystal Structure of Estrogen Receptor alpha Complexed to a B-N Substituted Ligand | | Descriptor: | 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL, Estrogen receptor, GRIP peptide | | Authors: | Zhou, H, Nettles, K.W, Bruning, J.B, Kim, Y, Joachimiak, A, Sharma, S, Carlson, K.E, Stossi, F, Katzenellenbogen, B.S, Greene, G.L, Katzenellenbogen, J.A. | | Deposit date: | 2007-06-05 | | Release date: | 2007-06-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Elemental isomerism: a boron-nitrogen surrogate for a carbon-carbon double bond increases the chemical diversity of estrogen receptor ligands
Chem.Biol., 14, 2007
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2PYD
 | | The crystal structure of Glycogen phosphorylase in complex with glucose at 100 K | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Alexacou, K.M, Tiraidis, C, Zographos, S.E, Chrysina, E.D, Hayes, J, Oikonomakos, N.G. | | Deposit date: | 2007-05-16 | | Release date: | 2008-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystallographic and computational studies on 4-phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with alpha-D-glucose, N-acetyl-beta-D-glucopyranosylamine and N-benzoyl-N'-beta-D-glucopyranosyl urea binding.
Proteins, 71, 2007
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2PYI
 | | Crystal structure of Glycogen Phosphorylase in complex with glucosyl triazoleacetamide | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Alexacou, K.M, Tiraidis, C, Zographos, S.E, Chrysina, E.D, Hayes, J, Oikonomakos, N.G. | | Deposit date: | 2007-05-16 | | Release date: | 2008-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystallographic and computational studies on 4-phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with alpha-D-glucose, N-acetyl-beta-D-glucopyranosylamine and N-benzoyl-N'-beta-D-glucopyranosyl urea binding.
Proteins, 71, 2007
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4QLX
 | | Crystal structure of CLA-ER with product binding | | Descriptor: | 10-oxooctadecanoic acid, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Hou, F, Miyakawa, T, Tanokura, M. | | Deposit date: | 2014-06-13 | | Release date: | 2015-02-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and reaction mechanism of a novel enone reductase.
Febs J., 282, 2015
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6HCU
 | | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum bound to a difluoro cyclohexyl chromone ligand | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, HISTIDINE, ... | | Authors: | Tamjar, J, Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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2PYS
 | | Crystal Structure of a Five Site Mutated Cyanovirin-N with a Mannose Dimer Bound at 1.8 A Resolution | | Descriptor: | Cyanovirin-N, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose | | Authors: | Fromme, R, Katilene, Z, Fromme, P, Ghirlanda, G. | | Deposit date: | 2007-05-16 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Monovalent Mutant of Cyanovirin-N Provides Insight into the Role of Multiple Interactions with gp120 for Antiviral Activity.
Biochemistry, 46, 2007
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4TTW
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4TTY
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4QGZ
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