8GTI
| Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-C205 by XFEL | Descriptor: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine, Endolysin, Isoform CRF-R2 of Corticotropin-releasing factor receptor 1, ... | Authors: | Cho, H.S, Kim, H. | Deposit date: | 2022-09-08 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser. Exp.Mol.Med., 55, 2023
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5V1B
| Structure of PHD1 in complex with 1,2,4-Triazolo-[1,5-a]pyridine | Descriptor: | 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile, Egl nine homolog 2, FE (III) ION, ... | Authors: | Skene, R.J. | Deposit date: | 2017-03-01 | Release date: | 2017-06-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J. Med. Chem., 60, 2017
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7V13
| Factor XIa in Complex with Compound 2g | Descriptor: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.589 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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8JUA
| Multifunctional cytochrome P450 enzyme IkaD from Streptomyces sp. ZJ306, in complex with epoxyikarugamycin | Descriptor: | (1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione, Cytochrome P450, FORMIC ACID, ... | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | Deposit date: | 2023-06-26 | Release date: | 2023-11-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.00001121 Å) | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates. Angew.Chem.Int.Ed.Engl., 62, 2023
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7V17
| Factor XIa in Complex with Compound 2k | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.522 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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8GTM
| Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-C203 by XFEL | Descriptor: | 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine, Endolysin, Isoform CRF-R2 of Corticotropin-releasing factor receptor 1 | Authors: | Cho, H.S, Kim, H. | Deposit date: | 2022-09-08 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser. Exp.Mol.Med., 55, 2023
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7V12
| Factor XIa in Complex with Compound 2f | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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5MYB
| Homodimerization of Tie2 Fibronectin-like domains 2 and 3 in space group P21 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiopoietin-1 receptor, ... | Authors: | Leppanen, V.-M, Saharinen, P, Alitalo, K. | Deposit date: | 2017-01-26 | Release date: | 2017-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis of Tie2 activation and Tie2/Tie1 heterodimerization. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6GNZ
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1G8O
| CRYSTALLOGRAPHIC STRUCTURE OF THE NATIVE BOVINE ALPHA-1,3-GALACTOSYLTRANSFERASE CATALYTIC DOMAIN | Descriptor: | MANGANESE (II) ION, N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE, URIDINE-5'-MONOPHOSPHATE | Authors: | Gastinel, L.N, Bigon, C, Misra, A.K, Hindsgaul, O, Shaper, J.H, Joziasse, D.H. | Deposit date: | 2000-11-20 | Release date: | 2001-05-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bovine alpha1,3-galactosyltransferase catalytic domain structure and its relationship with ABO histo-blood group and glycosphingolipid glycosyltransferases. EMBO J., 20, 2001
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8DVP
| Glycosylase MutY variant N146S in complex with DNA containing d(8-oxo-G) paired with substrate purine | Descriptor: | ACETATE ION, Adenine DNA glycosylase, CALCIUM ION, ... | Authors: | Demir, M, Russelburg, L.P, Horvath, M.P, David, S.S. | Deposit date: | 2022-07-29 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structural snapshots of base excision by the cancer-associated variant MutY N146S reveal a retaining mechanism. Nucleic Acids Res., 51, 2023
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8G95
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8DW0
| Glycosylase MutY variant N146S in complex with DNA containing d(8-oxo-G) paired with an enzyme-generated abasic site (AP) product and crystallized with sodium acetate | Descriptor: | 1,2-ETHANEDIOL, Adenine DNA glycosylase, DNA (5'-D(*AP*AP*GP*AP*CP*(8OG)P*TP*GP*GP*AP*C)-3'), ... | Authors: | Demir, M, Russelburg, L.P, Horvath, M.P, David, S.S. | Deposit date: | 2022-07-30 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural snapshots of base excision by the cancer-associated variant MutY N146S reveal a retaining mechanism. Nucleic Acids Res., 51, 2023
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8JNO
| Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-deOH-HSAF | Descriptor: | (1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | Deposit date: | 2023-06-06 | Release date: | 2023-11-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates. Angew.Chem.Int.Ed.Engl., 62, 2023
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7LBA
| E. coli Agmatinase | Descriptor: | Agmatinase, MANGANESE (II) ION | Authors: | Chitrakar, I, Ahmed, S.F, Torelli, A.T, French, J.B. | Deposit date: | 2021-01-07 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the E. coli agmatinase, SPEB. Plos One, 16, 2021
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6GO0
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8G98
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7LJT
| Porcine Dihydropyrimidine Dehydrogenase (DPD) soaked with 5-Ethynyluracil (5EU), NADPH - 20 minutes | Descriptor: | 5-ethynylpyrimidine-2,4(1H,3H)-dione, Dihydropyrimidine dehydrogenase [NADP(+)], FLAVIN MONONUCLEOTIDE, ... | Authors: | Butrin, A, Forouzesh, D, Beaupre, B, Wawrzak, Z, Liu, D, Moran, G. | Deposit date: | 2021-01-30 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | The Interaction of Porcine Dihydropyrimidine Dehydrogenase with the Chemotherapy Sensitizer: 5-Ethynyluracil. Biochemistry, 60, 2021
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5MLE
| Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2 13-516) Mutant Y479E/Y499E | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dihydropyrimidinase-related protein 2, ... | Authors: | Sethi, R, Zheng, Y, Talon, R, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F. | Deposit date: | 2016-12-06 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation. Nat Commun, 9, 2018
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5MLR
| Plantago Major multifunctional oxidoreductase V150M mutant in complex with citral and NADP+ | Descriptor: | CHLORIDE ION, Geranaldehyde, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Fellows, R, Russo, C.M, Lee, S.G, Jez, J.M, Chisholm, J.D, Zubieta, C, Nanao, M. | Deposit date: | 2016-12-07 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | A multisubstrate reductase from Plantago major: structure-function in the short chain reductase superfamily. Sci Rep, 8, 2018
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5V6Q
| Crystal structure of NADPH-dependent glyoxylate/hydroxypyruvate reductase SMc04462 (SmGhrB) from Sinorhizobium meliloti in complex with NADP and malonate | Descriptor: | MALONIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADPH-dependent glyoxylate/hydroxypyruvate reductase, ... | Authors: | Shabalin, I.G, Handing, K.B, Miezaniec, A.P, Gasiorowska, O.A, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2017-03-17 | Release date: | 2017-03-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division into Two Distinct Subfamilies. Biochemistry, 57, 2018
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7LJS
| Porcine Dihydropyrimidine dehydrogenase (DPD) complexed with 5-Ethynyluracil (5EU) - Open Form | Descriptor: | 5-ethynylpyrimidine-2,4(1H,3H)-dione, Dihydropyrimidine dehydrogenase [NADP(+)], FLAVIN MONONUCLEOTIDE, ... | Authors: | Butrin, A, Forouzesh, D, Beaupre, B, Wawrzak, Z, Liu, D, Moran, G. | Deposit date: | 2021-01-30 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Interaction of Porcine Dihydropyrimidine Dehydrogenase with the Chemotherapy Sensitizer: 5-Ethynyluracil. Biochemistry, 60, 2021
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8G5T
| Crystal structure of apo TnmK2 | Descriptor: | TnmK2 | Authors: | Liu, Y.-C, Gui, C, Shen, B. | Deposit date: | 2023-02-14 | Release date: | 2023-10-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.846 Å) | Cite: | Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis. Nat.Chem.Biol., 20, 2024
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6H91
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7LUF
| HSV1 polymerase ternary complex with dsDNA and PNU-183792 | Descriptor: | DNA (5'-D(*CP*GP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*TP*AP*C)-3'), DNA (5'-D(P*AP*TP*GP*GP*TP*AP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*CP*G)-3'), DNA polymerase, ... | Authors: | Hayes, R.P, Klein, D. | Deposit date: | 2021-02-22 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymerase. Nat Commun, 12, 2021
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