5FNG
 
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene, CARBONIC ANHYDRASE 2, ZINC ION | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-11-15 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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7P3J
 | | EED in complex with compound 4 | | Descriptor: | 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one, MAGNESIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | | Authors: | Read, J.A. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
J.Med.Chem., 64, 2021
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8QID
 | | Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with fragment | | Descriptor: | 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, McCarthy, W.J, Coyne, A.G, Blundell, T.L. | | Deposit date: | 2023-09-12 | | Release date: | 2024-07-24 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | A Fragment-Based Competitive 19 F LB-NMR Platform For Hotspot-Directed Ligand Profiling.
Angew.Chem.Int.Ed.Engl., 63, 2024
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7ML8
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ001023038 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide, GLUTAMIC ACID, Hexa Vinylpyrrolidone K15, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Yun, M.K, Dubois, R, Rankovic, Z, White, S.W. | | Deposit date: | 2021-04-27 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with St Jude compound AC067-19
To Be Published
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5FUV
 | | catalytic domain of Thymidine kinase from Trypanosoma brucei with dThd | | Descriptor: | GLYCEROL, PHOSPHATE ION, THYMDINE KINASE, ... | | Authors: | Timm, J, Valente, M, Castillo-Acosta, V, Balzarini, T, Nettleship, J.E, Rada, H, Wilson, K.S, Gonzalez-Pacanowska, D. | | Deposit date: | 2016-01-31 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cell Cycle Regulation and Novel Structural Features of Thymidine Kinase, an Essential Enzyme in Trypanosoma Brucei.
Mol.Microbiol., 102, 2016
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5G0X
 | | Pseudomonas aeruginosa HDAH bound to acetate. | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, HDAH, ... | | Authors: | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | | Deposit date: | 2016-03-23 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
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7OXQ
 | | Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket. | | Descriptor: | 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide, CADMIUM ION, DNA (28-MER), ... | | Authors: | Martinez, S.E, Singh, A.K, Das, K. | | Deposit date: | 2021-06-22 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
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7TXE
 | | Plasmodium falciparum Cyt c2 DSD | | Descriptor: | Cytochrome c2, HEME C | | Authors: | Hill, C.P, Wienkers, H.J, Whitby, F.G. | | Deposit date: | 2022-02-08 | | Release date: | 2023-05-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Direct tests of cytochrome c and c1 functions in the electron transport chain of malaria parasites
Proc Natl Acad Sci U S A, 120, 2023
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7U2V
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8TRL
 | | T cell recognition of citrullinated alpha-enolase peptide presented by HLA-DR4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lim, J.J, Loh, T.J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2023-08-09 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The molecular basis underlying T cell specificity towards citrullinated epitopes presented by HLA-DR4.
Nat Commun, 15, 2024
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7M4S
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5FJZ
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7OZ2
 | | Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket | | Descriptor: | CADMIUM ION, DNA (28-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Das, K. | | Deposit date: | 2021-06-25 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
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7MK1
 | | Structure of a protein-modified aptamer complex | | Descriptor: | Antiviral innate immune response receptor RIG-I, DNA (41-MER), MAGNESIUM ION, ... | | Authors: | Ren, X, Pyle, A.M. | | Deposit date: | 2021-04-21 | | Release date: | 2021-11-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Evolving A RIG-I Antagonist: A Modified DNA Aptamer Mimics Viral RNA.
J.Mol.Biol., 433, 2021
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8KH2
 | | Crystal structure of horse-spleen L-ferritin fused with amyloid beta peptide (1-42). | | Descriptor: | CADMIUM ION, CHLORIDE ION, Ferritin light chain,Amyloid-beta precursor protein (Fragment), ... | | Authors: | Maity, B, Tian, J, Abe, S, Ueno, T. | | Deposit date: | 2023-08-21 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fusion of amyloid beta with ferritin yields an isolated oligomeric beta-sheet-rich aggregate inside the ferritin cage.
Biomater Sci, 12, 2024
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5FM8
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7U0R
 | | Crystal structure of Methanomethylophilus alvus PylRS(N166A/V168A) complexed with meta-trifluoromethyl-2-benzylmalonate and AMP-PNP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Swenson, C.V, Roe, L.T, Fricke, R.C.B, Smaga, S.S, Gee, C.L, Schepartz, A. | | Deposit date: | 2022-02-18 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Expanding the substrate scope of pyrrolysyl-transfer RNA synthetase enzymes to include non-alpha-amino acids in vitro and in vivo.
Nat.Chem., 15, 2023
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8K2M
 | | Crystal structure of Group 4 Monosaccharide-releasing beta-N-acetylgalactosaminidase NgaP2 from Paenibacillus sp. TS12 in complex with GalNAc-thiazoline | | Descriptor: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, BROMIDE ION, Monosaccharide-releasing beta-N-acetylgalactosaminidase | | Authors: | Sumida, T, Fushinobu, S. | | Deposit date: | 2023-07-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Genetic and functional diversity of beta-N-acetylgalactosamine-targeting glycosidases expanded by deep-sea metagenome analysis.
Nat Commun, 15, 2024
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7OUT
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-264 | | Descriptor: | (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-13 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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8K2L
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7XPU
 | | crystal structure of MtdL-S228A-His soaked GDP-Fucp and Mn | | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE-BETA-L-FUCOPYRANOSE, MANGANESE (II) ION, ... | | Authors: | Li, F.D, He, C. | | Deposit date: | 2022-05-05 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of the NDP-pyranose mutase belonging to glycosyltransferase family 75 reveal residues important for Mn 2+ coordination and substrate binding.
J.Biol.Chem., 299, 2023
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5FYP
 | | Calcium-dependent phosphoinositol-specific phospholipase C from a Gram-negative bacterium, Pseudomonas sp, apo form, crystal form 2 | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, PHOSPHOINOSITOL-SPECIFIC PHOSPHOLIPASE C, ... | | Authors: | Moroz, O.V, Blagova, E, Lebedev, A.A, Norgaard, A, Segura, D.R, Blicher, T.H, Wilson, K.S. | | Deposit date: | 2016-03-09 | | Release date: | 2017-01-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | The structure of a calcium-dependent phosphoinositide-specific phospholipase C from Pseudomonas sp. 62186, the first from a Gram-negative bacterium.
Acta Crystallogr D Struct Biol, 73, 2017
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8K2O
 | | Crystal structure of Fhb7-M10 | | Descriptor: | Fhb7-M10 | | Authors: | Yang, J, Lei, X.G, Xiao, J.Y. | | Deposit date: | 2023-07-13 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Enzymatic Degradation of Deoxynivalenol with the Engineered Detoxification Enzyme Fhb7.
Jacs Au, 4, 2024
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7MON
 | | Structure of human RIPK3-MLKL complex | | Descriptor: | Mixed lineage kinase domain-like protein, N-[4-({2-[(cyclopropanecarbonyl)amino]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 3 | | Authors: | Meng, Y, Davies, K.A, Czabotar, P.E, Murphy, J.M. | | Deposit date: | 2021-05-03 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Human RIPK3 maintains MLKL in an inactive conformation prior to cell death by necroptosis.
Nat Commun, 12, 2021
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5FXF
 | | Crystal structure of eugenol oxidase in complex with benzoate | | Descriptor: | BENZOIC ACID, EUGENOL OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Nguyen, Q.-T, de Gonzalo, G, Binda, C, Martinez, A.R, Mattevi, A, Fraaije, M.W. | | Deposit date: | 2016-03-01 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biocatalytic Properties and Structural Analysis of Eugenol Oxidase from Rhodococcus Jostii Rha1: A Versatile Oxidative Biocatalyst.
Chembiochem, 17, 2016
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