4I3K
 
 | | Crystal structure of a metabolic reductase with 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one | | Descriptor: | 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Zheng, B, Yao, Y, Liu, Z, Deng, L, Anglin, J.L, Jiang, H, Prasad, B.V.V, Song, Y. | | Deposit date: | 2012-11-26 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3056 Å) | | Cite: | Crystallographic Investigation and Selective Inhibition of Mutant Isocitrate Dehydrogenase.
ACS Med Chem Lett, 4, 2013
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2KSM
 | | Central B domain of Rv0899 from Mycobacterium tuberculosis | | Descriptor: | MYCOBACTERIUM TUBERCULOSIS RV0899/MT0922/OmpATb | | Authors: | Teriete, P, Yao, Y, Kolodzik, A, Yu, J, Song, H, Niederweis, M, Marassi, F.M. | | Deposit date: | 2010-01-07 | | Release date: | 2010-02-02 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Mycobacterium tuberculosis Rv0899 adopts a mixed alpha/beta-structure and does not form a transmembrane beta-barrel.
Biochemistry, 49, 2010
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4ID7
 | | ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol | | Descriptor: | Activated CDC42 kinase 1, SULFATE ION, cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol | | Authors: | Jin, M, Wang, J, Kleinberg, A, Kadalbajoo, M, Siu, K, Cooke, A, Bittner, M, Yao, Y, Thelemann, A, Ji, Q, Bhagwat, S, Crew, A.P, Pachter, J, Epstein, D, Mulvihill, M.J. | | Deposit date: | 2012-12-11 | | Release date: | 2013-01-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of potent, selective and orally bioavailable imidazo[1,5-a]pyrazine derived ACK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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5Z4U
 | | Crystal Structure of T2R-TTL complex with 7a3 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole, CALCIUM ION, ... | | Authors: | Lai, Q, Wang, Y, Yang, J, Yao, Y. | | Deposit date: | 2018-01-14 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Crystal Structure of T2R-TTL complex with 7a3
To Be Published
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8Z3B
 | | Crystal structure of GSTd2 | | Descriptor: | Glutathione S-transferase delta | | Authors: | Mo, X, Yao, Y. | | Deposit date: | 2024-04-15 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization of a Plutella xylostella GZTd2, evolved in isothiocyanate detoxification
To be published
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4XS3
 | | Crystal structure of a metabolic reductase with (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one | | Descriptor: | (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, B, Wu, F, Jiang, H, Kogiso, M, Yao, Y, Zhou, C, Li, X, Song, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2016-07-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.291 Å) | | Cite: | Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
J.Med.Chem., 58, 2015
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4XRX
 | | Crystal structure of a metabolic reductase with (E)-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one | | Descriptor: | 5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, B, Wu, F, Jiang, H, Kogiso, M, Yao, Y, Zhou, C, Li, X, Song, Y. | | Deposit date: | 2015-01-21 | | Release date: | 2015-12-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
J.Med.Chem., 58, 2015
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4KCC
 | | Crystal Structure of the NMDA Receptor GluN1 Ligand Binding Domain Apo State | | Descriptor: | Glutamate receptor ionotropic, NMDA 1, PHOSPHATE ION | | Authors: | Berger, A.J, Lau, A.Y, Mayer, M.L. | | Deposit date: | 2013-04-24 | | Release date: | 2013-07-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.894 Å) | | Cite: | Conformational Analysis of NMDA Receptor GluN1, GluN2, and GluN3 Ligand-Binding Domains Reveals Subtype-Specific Characteristics.
Structure, 21, 2013
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6WCR
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4U84
 | | Human Pin1 with S-hydroxyl-cysteine 113 | | Descriptor: | POLYETHYLENE GLYCOL (N=34), Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Li, W, Zhang, Y. | | Deposit date: | 2014-08-01 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease.
Neurobiol.Dis., 76, 2015
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4U85
 | | Human Pin1 with cysteine sulfinic acid 113 | | Descriptor: | POLYETHYLENE GLYCOL (N=34), Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Li, W, Zhang, Y. | | Deposit date: | 2014-08-01 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease.
Neurobiol.Dis., 76, 2015
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4U86
 | | Human Pin1 with cysteine sulfonic acid 113 | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Li, W, Zhang, Y. | | Deposit date: | 2014-08-01 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease.
Neurobiol.Dis., 76, 2015
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8SD4
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 7 | | Descriptor: | (S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | | Authors: | Kadam, R.U, Zhu, X, Wilson, I.A. | | Deposit date: | 2023-04-06 | | Release date: | 2024-06-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8SD2
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 4 | | Descriptor: | (S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kadam, R.U, Zhu, X.Y, Wilson, I.A. | | Deposit date: | 2023-04-06 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6KJY
 | | Galectin-13 variant C136S/C138S | | Descriptor: | Galactoside-binding soluble lectin 13 | | Authors: | Su, J. | | Deposit date: | 2019-07-23 | | Release date: | 2019-10-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution.
Glycobiology, 30, 2020
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6KJW
 | | Galectin-13 variant C136S | | Descriptor: | Galactoside-binding soluble lectin 13 | | Authors: | Su, J. | | Deposit date: | 2019-07-23 | | Release date: | 2019-10-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution.
Glycobiology, 30, 2020
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5ZTM
 | | Crystal structure of MLE dsRBDs in complex with roX2 (R2H1) | | Descriptor: | Dosage compensation regulator, non-coding mRNA sequence roX2 | | Authors: | Lv, M.Q, Tang, Y.J. | | Deposit date: | 2018-05-04 | | Release date: | 2019-03-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.899 Å) | | Cite: | Structural insights reveal the specific recognition of roX RNA by the dsRNA-binding domains of the RNA helicase MLE and its indispensable role in dosage compensation in Drosophila.
Nucleic Acids Res., 47, 2019
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4L08
 | | Crystal structure of the maleamate amidase Ami(C149A) in complex with maleate from Pseudomonas putida S16 | | Descriptor: | Hydrolase, isochorismatase family, MALEIC ACID | | Authors: | Chen, D.D, Lu, Y, Zhang, Z, Wu, G, Xu, P. | | Deposit date: | 2013-05-31 | | Release date: | 2014-07-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Structural insights into the specific recognition of N-heterocycle biodenitrogenation-derived substrates by microbial amide hydrolases.
Mol.Microbiol., 91, 2014
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8HJT
 | | Crystal Structure of Intracellular B30.2 Domain of VpBTN3 and VpBTN2 in Complex with HMBPP | | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Butyrophylin 3, ... | | Authors: | Yang, Y.Y, Shen, P.P, Li, X, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-11-23 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
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4L07
 | | Crystal structure of the maleamate amidase Ami from Pseudomonas putida S16 | | Descriptor: | GLYCEROL, Hydrolase, isochorismatase family, ... | | Authors: | Chen, D.D, Lu, Y, Zhang, Z, Wu, G, Xu, P. | | Deposit date: | 2013-05-30 | | Release date: | 2014-07-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural insights into the specific recognition of N-heterocycle biodenitrogenation-derived substrates by microbial amide hydrolases.
Mol.Microbiol., 91, 2014
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8GU4
 | | Poly(ethylene terephthalate) hydrolase (IsPETase)-linker | | Descriptor: | Poly(ethylene terephthalate) hydrolase | | Authors: | Xiao, Y.J, Wang, Z.F. | | Deposit date: | 2022-09-09 | | Release date: | 2022-11-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Biodegradation of highly crystallized poly(ethylene terephthalate) through cell surface codisplay of bacterial PETase and hydrophobin.
Nat Commun, 13, 2022
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8GU5
 | | Wild type poly(ethylene terephthalate) hydrolase | | Descriptor: | Poly(ethylene terephthalate) hydrolase | | Authors: | Xiao, Y.J, Wang, Z.F. | | Deposit date: | 2022-09-09 | | Release date: | 2022-11-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Biodegradation of highly crystallized poly(ethylene terephthalate) through cell surface codisplay of bacterial PETase and hydrophobin.
Nat Commun, 13, 2022
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1FI7
 | | Solution structure of the imidazole complex of cytochrome C | | Descriptor: | CYTOCHROME C, HEME C, IMIDAZOLE | | Authors: | Banci, L, Bertini, I, Liu, G, Lu, J, Reddig, T, Tang, W, Wu, Y, Zhu, D. | | Deposit date: | 2000-08-03 | | Release date: | 2000-08-23 | | Last modified: | 2024-10-09 | | Method: | SOLUTION NMR | | Cite: | Effects of extrinsic imidazole ligation on the molecular and electronic structure of cytochrome c
J.Biol.Inorg.Chem., 6, 2001
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3RAS
 | | Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC ACID, MANGANESE (II) ION, ... | | Authors: | Diao, J, Deng, L, Prasad, B.V.V, Song, Y. | | Deposit date: | 2011-03-28 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Inhibition of 1-deoxy-D-xylulose-5-phosphate reductoisomerase by lipophilic phosphonates: SAR, QSAR, and crystallographic studies.
J.Med.Chem., 54, 2011
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5GSX
 | | Mouse MHC class I H-2Kd with a MERS-CoV-derived peptide 142-2 | | Descriptor: | 10-mer peptide from Spike protein, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | | Authors: | Liu, K, Chai, Y, Qi, J, Tan, W, Liu, W.J, Gao, G.F. | | Deposit date: | 2016-08-17 | | Release date: | 2017-06-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Protective T Cell Responses Featured by Concordant Recognition of Middle East Respiratory Syndrome Coronavirus-Derived CD8+ T Cell Epitopes and Host MHC.
J. Immunol., 198, 2017
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