5XHQ
| Apolipoprotein N-acyl Transferase | Descriptor: | Apolipoprotein N-acyltransferase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Yingzhi, X, Yong, X, Guangyuan, L, Fei, S. | Deposit date: | 2017-04-23 | Release date: | 2017-07-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.587 Å) | Cite: | Crystal structure of E. coli apolipoprotein N-acyl transferase Nat Commun, 8, 2017
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8WY3
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21 | Descriptor: | Bromodomain-containing protein 4, ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | Deposit date: | 2023-10-30 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
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8WY7
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4 | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | Deposit date: | 2023-10-30 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
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8WXY
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 | Descriptor: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | Deposit date: | 2023-10-30 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
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8WYG
| Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22 | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2 | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | Deposit date: | 2023-10-30 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
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3L1V
| Crystal structure of GmhB from E. coli in complex with calcium and phosphate. | Descriptor: | CALCIUM ION, D,D-heptose 1,7-bisphosphate phosphatase, PHOSPHATE ION, ... | Authors: | Sugiman-Marangos, S.N, Junop, M.S. | Deposit date: | 2009-12-14 | Release date: | 2010-01-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.954 Å) | Cite: | Structural and kinetic characterization of the LPS biosynthetic enzyme D-alpha,beta-D-heptose-1,7-bisphosphate phosphatase (GmhB) from Escherichia coli. Biochemistry, 49, 2010
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3L1U
| Crystal structure of Calcium-bound GmhB from E. coli. | Descriptor: | CALCIUM ION, D,D-heptose 1,7-bisphosphate phosphatase, ZINC ION | Authors: | Sugiman-Marangos, S.N, Junop, M.S. | Deposit date: | 2009-12-14 | Release date: | 2010-01-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural and kinetic characterization of the LPS biosynthetic enzyme D-alpha,beta-D-heptose-1,7-bisphosphate phosphatase (GmhB) from Escherichia coli. Biochemistry, 49, 2010
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8A4T
| crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
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6LCY
| Crystal structure of Synaptotagmin-7 C2B in complex with IP6 | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Synaptotagmin-7 | Authors: | Zhang, Y, Zhang, X, Rao, F, Wang, C. | Deposit date: | 2019-11-20 | Release date: | 2021-03-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | 5-IP 7 is a GPCR messenger mediating neural control of synaptotagmin-dependent insulin exocytosis and glucose homeostasis. Nat Metab, 3, 2021
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8A4Q
| crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro. | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
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7T9I
| Native human TSH bound to human Thyrotropin receptor in complex with miniGs399 (composite structure) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein hormones alpha chain, ... | Authors: | Faust, B, Cheng, Y, Manglik, A. | Deposit date: | 2021-12-19 | Release date: | 2022-08-03 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Autoantibody mimicry of hormone action at the thyrotropin receptor. Nature, 609, 2022
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7T9N
| M22 Agonist Autoantibody bound to Human Thyrotropin receptor in complex with miniGs399 (composite structure) | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl dihexadecanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Faust, B, Cheng, Y, Manglik, A. | Deposit date: | 2021-12-19 | Release date: | 2022-08-03 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Autoantibody mimicry of hormone action at the thyrotropin receptor. Nature, 609, 2022
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7T9M
| Human Thyrotropin receptor bound by CS-17 Inverse Agonist Fab/Org 274179-0 Antagonist | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CS-17 Heavy Chain, ... | Authors: | Faust, B, Cheng, Y, Manglik, A. | Deposit date: | 2021-12-19 | Release date: | 2022-08-10 | Last modified: | 2022-10-05 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Autoantibody mimicry of hormone action at the thyrotropin receptor. Nature, 609, 2022
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5X9C
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5X9B
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8X5Y
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8X63
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8X64
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8WR2
| Crystal Structure of Human Pyridoxal Kinase with bound Luteolin | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Fan, J, Zhu, Y. | Deposit date: | 2023-10-12 | Release date: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and characterization of natural product luteolin as an effective inhibitor of human pyridoxal kinase. Bioorg.Chem., 143, 2024
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5N0L
| The structure of the cofactor binding GAF domain of the nutrient sensor CodY from Clostridium difficile | Descriptor: | GTP-sensing transcriptional pleiotropic repressor CodY, ISOLEUCINE | Authors: | Levdikov, V.M, Blagova, E.V, Wilkinson, A.J, Sonenshein, A.L. | Deposit date: | 2017-02-03 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Impact of CodY protein on metabolism, sporulation and virulence in Clostridioides difficile ribotype 027. Plos One, 14, 2019
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6BH3
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6BGW
| LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(4,4-difluoropiperidin-1-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N41) | Descriptor: | 2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.644 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BH4
| LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (Compound N75/CPI-48) | Descriptor: | 1,2-ETHANEDIOL, 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.047 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BH0
| LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (R)-2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N51) | Descriptor: | 2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5A, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.985 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BGX
| LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)((4,4-difluorocyclohexyl)methoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N42) | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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