5DP5
 
 | | Crystal Structure of EV71 3C Proteinase in complex with compound 4 | | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | | Deposit date: | 2015-09-12 | | Release date: | 2016-03-30 | | Last modified: | 2016-04-06 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
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5DP7
 | | Crystal Structure of EV71 3C Proteinase in complex with compound 5 | | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | | Deposit date: | 2015-09-12 | | Release date: | 2016-03-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
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6AAW
 | | Mdm2 in complex with a D amino Acid Containing Stapled Peptide | | Descriptor: | ACE-LEU-THR-PHE-STQ-GLU-TYR-DTR-GLN-LEU-CBA-MK8-SER-ALA-ALA, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Brown, C.J, Partridge, A.W. | | Deposit date: | 2018-07-19 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Model System to Explore Macrocyclic Peptide Structural and Chirality Relationships: Tolerance of helix-breaking residues within the context of a stapled peptide.
To Be Published
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6OH7
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6XBC
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6XBB
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5DP3
 | | Crystal Structure of EV71 3C Proteinase in complex with compound 2 | | Descriptor: | 3C proteinase, ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate | | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | | Deposit date: | 2015-09-12 | | Release date: | 2016-03-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
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4TZR
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561 | | Descriptor: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | | Authors: | Merritt, E.A. | | Deposit date: | 2014-07-10 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
J. Med. Chem., 59, 2016
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5DP6
 | | Crystal Structure of EV71 3C Proteinase in complex with compound 7 | | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | | Deposit date: | 2015-09-12 | | Release date: | 2016-03-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71
Biochim.Biophys.Acta, 1860, 2016
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6OH8
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5JNV
 | | Crystal structure of bovine low molecular weight protein tyrosine phosphatase (LMPTP) mutant (W49Y N50E) complexed with HEPES | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Low molecular weight phosphotyrosine protein phosphatase | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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5JNT
 | | Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A complexed with MES | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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6R7P
 | | Crystal structure of oxidized Aquifex aeolicus NADH-quinone oxidoreductase subunits NuoE and NuoF S96M | | Descriptor: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Wohlwend, D, Gnandt, E, Friedrich, T. | | Deposit date: | 2019-03-29 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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5MKM
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6OH6
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6HLA
 | | wild-type NuoEF from Aquifex aeolicus - reduced form bound to NADH | | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | | Deposit date: | 2018-09-11 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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6RX4
 | | THE STRUCTURE OF BD OXIDASE FROM ESCHERICHIA COLI | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, Cytochrome bd-I ubiquinol oxidase subunit 1, ... | | Authors: | Rasmussen, T, Boettcher, B, Thesseling, A, Friedrich, T. | | Deposit date: | 2019-06-07 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Homologous bd oxidases share the same architecture but differ in mechanism.
Nat Commun, 10, 2019
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6HL4
 | | wild-type NuoEF from Aquifex aeolicus - reduced form | | Descriptor: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | | Deposit date: | 2018-09-10 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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6HLI
 | | wild-type NuoEF from Aquifex aeolicus - reduced form bound to NAD+ | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ... | | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | | Deposit date: | 2018-09-11 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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5JNS
 | | Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A complexed with phosphate | | Descriptor: | DIMETHYL SULFOXIDE, Low molecular weight phosphotyrosine protein phosphatase, PHOSPHATE ION | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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6IVX
 | | Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. | | Descriptor: | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | Authors: | Noguchi, M, Nomura, A, Doi, S, Adachi, T. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.
J. Med. Chem., 62, 2019
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2AMP
 | | Crystal Structure Of Porcine Transmissible Gastroenteritis Virus Mpro in Complex with an Inhibitor N1 | | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Yang, H, Xue, X, Yang, K, Zhao, Q, Bartlam, M, Rao, Z. | | Deposit date: | 2005-08-10 | | Release date: | 2005-09-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design of Wide-Spectrum Inhibitors Targeting Coronavirus Main Proteases.
Plos Biol., 3, 2005
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6SB5
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4XIY
 | | Crystal structure of ketol-acid reductoisomerase from Azotobacter | | Descriptor: | DI(HYDROXYETHYL)ETHER, FE (III) ION, Ketol-acid reductoisomerase, ... | | Authors: | Spatzal, T, Cahn, J.K.B, Wiig, J.A, Einsle, O, Hu, Y, Ribbe, M.W, Arnold, F.H. | | Deposit date: | 2015-01-07 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Cofactor specificity motifs and the induced fit mechanism in class I ketol-acid reductoisomerases.
Biochem.J., 468, 2015
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8TH7
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