5WKL
 
 | | 1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17 | | Descriptor: | (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-25 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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3VH8
 | | KIR3DL1 in complex with HLA-B*5701 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Vivian, J.P, Rossjohn, J. | | Deposit date: | 2011-08-24 | | Release date: | 2011-10-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Killer cell immunoglobulin-like receptor 3DL1-mediated recognition of human leukocyte antigen B
Nature, 479, 2011
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3VQJ
 | | Crystal Structutre of Thiobacillus thioparus THI115 Carbonyl Sulfide Hydrolase | | Descriptor: | Carbonyl sulfide hydrolase, SODIUM ION, ZINC ION | | Authors: | Katayama, Y, Noguchi, K, Ogawa, T, Ohtaki, A, Odaka, M, Yohda, M. | | Deposit date: | 2012-03-24 | | Release date: | 2013-02-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Carbonyl Sulfide Hydrolase from Thiobacillus thioparus Strain THI115 Is One of the beta-Carbonic Anhydrase Family Enzymes
J.Am.Chem.Soc., 135, 2013
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3VOZ
 | | Crystal structure of human glutaminase in complex with BPTES | | Descriptor: | Glutaminase kidney isoform, mitochondrial, N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide), ... | | Authors: | Thangavelu, K, Sivaraman, J. | | Deposit date: | 2012-02-23 | | Release date: | 2012-06-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for the allosteric inhibitory mechanism of human kidney-type glutaminase (KGA) and its regulation by Raf-Mek-Erk signaling in cancer cell metabolism.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3VRM
 | | Structure of cytochrome P450 Vdh mutant T107A with bound vitamin D3 | | Descriptor: | (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE, Vitamin D(3) 25-hydroxylase | | Authors: | Nishioka, T, Yasutake, Y, Tamura, T. | | Deposit date: | 2012-04-12 | | Release date: | 2013-04-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | A single mutation at the ferredoxin binding site of p450 vdh enables efficient biocatalytic production of 25-hydroxyvitamin d3.
Chembiochem, 14, 2013
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5W9D
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3VO3
 | | Crystal Structure of the Kinase domain of Human VEGFR2 with imidazo[1,2-b]pyridazine derivative | | Descriptor: | 1,2-ETHANEDIOL, N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Oki, H, Okada, K. | | Deposit date: | 2012-01-19 | | Release date: | 2013-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide (TAK-593), a highly potent VEGFR2 kinase inhibitor
Bioorg.Med.Chem., 21, 2013
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3VRK
 | | Crystal Structutre of Thiobacillus thioparus THI115 Carbonyl Sulfide Hydrolase / Thiocyanate complex | | Descriptor: | Carbonyl sulfide hydrolase, SODIUM ION, THIOCYANATE ION, ... | | Authors: | Katayama, Y, Noguchi, K, Ogawa, T, Ohtaki, A, Odaka, M, Yohda, M. | | Deposit date: | 2012-04-11 | | Release date: | 2013-02-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Carbonyl Sulfide Hydrolase from Thiobacillus thioparus Strain THI115 Is One of the beta-Carbonic Anhydrase Family Enzymes
J.Am.Chem.Soc., 135, 2013
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5W85
 | | CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9) | | Descriptor: | 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Sack, J.S. | | Deposit date: | 2017-06-21 | | Release date: | 2017-10-11 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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3VT6
 | | Crystal structure of rat VDR-LBD with 2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 | | Descriptor: | (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol, COACTIVATOR PEPTIDE DRIP, Vitamin D3 receptor | | Authors: | Nakabayashi, M, Shimizu, M, Ikura, T, Ito, N. | | Deposit date: | 2012-05-19 | | Release date: | 2013-05-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of hereditary vitamin D-resistant rickets-associated vitamin D receptor mutants R270L and W282R bound to 1,25-dihydroxyvitamin D3 and synthetic ligands.
J.Med.Chem., 56, 2013
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3VTC
 | | Crystal structure of rat vitamin D receptor bound to a partial agonist 26-adamantyl-23-yne-19-norvitammin D ADTK3 | | Descriptor: | (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, 1,2-ETHANEDIOL, COACTIVATOR PEPTIDE DRIP, ... | | Authors: | Nakabayashi, M, Kudo, T, Tokiwa, H, Makishima, M, Yamada, S, Ikura, T, Ito, N. | | Deposit date: | 2012-05-26 | | Release date: | 2013-06-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Combination of Triple Bond and Adamantane Ring on the Vitamin D Side Chain Produced Partial Agonists for Vitamin D Receptor.
J.Med.Chem., 2014
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7PP9
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3VCO
 | | Schistosoma mansoni Dihydrofolate reductase | | Descriptor: | Dihydrofolate reductase, SULFATE ION | | Authors: | Serrao, V.H.B, Romanello, L, Cassago, A, DeMarco, R, Pereira, H.M. | | Deposit date: | 2012-01-04 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.946 Å) | | Cite: | Structure and kinetics assays of recombinant Schistosoma mansoni dihydrofolate reductase.
Acta Trop., 170, 2017
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3VT5
 | | Crystal structures of rat VDR-LBD with R270L mutation | | Descriptor: | (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol, COACTIVATOR PEPTIDE DRIP, Vitamin D3 receptor | | Authors: | Nakabayashi, M, Shimizu, M, Ikura, T, Ito, N. | | Deposit date: | 2012-05-19 | | Release date: | 2013-05-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal structures of hereditary vitamin D-resistant rickets-associated vitamin D receptor mutants R270L and W282R bound to 1,25-dihydroxyvitamin D3 and synthetic ligands.
J.Med.Chem., 56, 2013
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3VTB
 | | Crystal structure of rat vitamin D receptor bound to a partial agonist 25-adamantyl-23-yne-19-norvitammin D ADTK1 | | Descriptor: | (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, COACTIVATOR PEPTIDE DRIP, Vitamin D3 receptor | | Authors: | Nakabayashi, M, Kudo, T, Tokiwa, H, Makishima, M, Yamada, S, Ikura, T, Ito, N. | | Deposit date: | 2012-05-26 | | Release date: | 2013-06-12 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Combination of Triple Bond and Adamantane Ring on the Vitamin D Side Chain Produced Partial Agonists for Vitamin D Receptor.
J.Med.Chem., 2014
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3VHU
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3VOY
 | | Crystal structure of human glutaminase in apo form | | Descriptor: | Glutaminase kidney isoform, mitochondrial, SULFATE ION | | Authors: | Thangavelu, K, Sivaraman, J. | | Deposit date: | 2012-02-23 | | Release date: | 2012-06-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for the allosteric inhibitory mechanism of human kidney-type glutaminase (KGA) and its regulation by Raf-Mek-Erk signaling in cancer cell metabolism.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3W28
 | | The high-resolution crystal structure of TsXylA, intracellular xylanase from /Thermoanaerobacterium saccharolyticum JW/SL-YS485/: the complex of the E251A mutant with xylotriose | | Descriptor: | Glycoside hydrolase family 10, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-alpha-D-xylopyranose | | Authors: | Han, X, Gao, J, Shang, N, Huang, C.-H, Ko, T.-P, Zhu, Z, Wiegel, J, Shao, W, Guo, R.-T. | | Deposit date: | 2012-11-27 | | Release date: | 2013-04-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Structural and functional analyses of catalytic domain of GH10 xylanase from Thermoanaerobacterium saccharolyticum JW/SL-YS485
Proteins, 81, 2013
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4LA7
 | | X-ray crystal structure of the PYL2-quinabactin-Hab1 ternary complex | | Descriptor: | ACETATE ION, Abscisic acid receptor PYL2, GLYCEROL, ... | | Authors: | Peterson, F.C, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2013-06-19 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Activation of dimeric ABA receptors elicits guard cell closure, ABA-regulated gene expression, and drought tolerance.
Proc.Natl.Acad.Sci.USA, 110, 2013
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7QI6
 | | Human mitochondrial ribosome in complex with mRNA, A/P- and P/E-tRNAs at 2.98 A resolution | | Descriptor: | 1,4-DIAMINOBUTANE, 12S mitochondrial rRNA, 16S mitochondrial rRNA, ... | | Authors: | Singh, V, Itoh, Y, Amunts, A. | | Deposit date: | 2021-12-14 | | Release date: | 2023-05-17 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Structure of mitoribosome reveals mechanism of mRNA binding, tRNA interactions with L1 stalk, roles of cofactors and rRNA modifications.
Biorxiv, 2023
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7QI5
 | | Human mitochondrial ribosome in complex with mRNA, A/A-, P/P- and E/E-tRNAs at 2.63 A resolution | | Descriptor: | 1,4-DIAMINOBUTANE, 12S mitochondrial rRNA, 16S mitochondrial rRNA, ... | | Authors: | Singh, V, Itoh, Y, Amunts, A. | | Deposit date: | 2021-12-14 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (2.63 Å) | | Cite: | Structure of mitoribosome reveals mechanism of mRNA binding, tRNA interactions with L1 stalk, roles of cofactors and rRNA modifications.
Biorxiv, 2023
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7Q7L
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7Q7K
 | | JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol | | Descriptor: | 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2 | | Authors: | Rowland, P. | | Deposit date: | 2021-11-09 | | Release date: | 2022-02-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
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7Q7I
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7Q7W
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