5HBU
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6B2L
| Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with piperidin-2-Imine | Descriptor: | DIMETHYL SULFOXIDE, PIPERIDIN-2-IMINE, Purine nucleoside phosphorylase | Authors: | Faheem, M, Neto, J.B, Collins, P, Pearce, N.M, Valadares, N.F, Bird, L, Pereira, H.M, Delft, F.V, Barbosa, J.A.R.G. | Deposit date: | 2017-09-20 | Release date: | 2018-09-26 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with piperidin-2-Imine To Be Published
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8UZA
| Cryo-EM structure of GeoCas9 in complex with sgRNA and target DNA | Descriptor: | CRISPR-associated endonuclease Cas9, Non-target strand DNA, Target strand DNA, ... | Authors: | Eggers, A.R, Soczek, K.M, Tuck, O.T, Doudna, J.A. | Deposit date: | 2023-11-14 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.17 Å) | Cite: | Rapid DNA unwinding accelerates genome editing by engineered CRISPR-Cas9. Cell, 187, 2024
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5HCO
| Endothiapepsin in complex with hydrazide | Descriptor: | 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-01-04 | Release date: | 2017-01-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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7JYT
| hALK in complex with 3-(3-methyl-1H-pyrazol-5-yl)pyridine | Descriptor: | 3-(3-methyl-1H-pyrazol-5-yl)pyridine, ALK tyrosine kinase receptor, GLYCEROL | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-31 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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7URB
| Sars-Cov2 Main Protease in complex with CDD-1733 | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide, 3C-like proteinase | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | Deposit date: | 2022-04-21 | Release date: | 2023-07-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors. Commun Chem, 6, 2023
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4YIY
| Structure of MRB1590 bound to AMP-PNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, kRNA Editing A6 Specific Protein | Authors: | Shaw, P.L.R, Schumacher, M.A. | Deposit date: | 2015-03-02 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.016 Å) | Cite: | Structures of the T. brucei kRNA editing factor MRB1590 reveal unique RNA-binding pore motif contained within an ABC-ATPase fold. Nucleic Acids Res., 43, 2015
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7K4F
| Cryo-EM structure of human TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor 31 | Descriptor: | 5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one, CALCIUM ION, Transient receptor potential cation channel subfamily V member 6 | Authors: | Neuberger, A, Nadezhdin, K.D, Singh, A.K, Sobolevsky, A.I. | Deposit date: | 2020-09-15 | Release date: | 2020-12-09 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.75 Å) | Cite: | Inactivation-mimicking block of the epithelial calcium channel TRPV6. Sci Adv, 6, 2020
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7US4
| Sars-Cov2 Main Protease in complex with CDD-1819 | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | Deposit date: | 2022-04-22 | Release date: | 2023-07-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors. Commun Chem, 6, 2023
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8VYC
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5TB7
| Structure of nitrite reductase AniA from Neisseria gonorrhoeae, space group P212121 | Descriptor: | COPPER (II) ION, Nitrite reductase, PHOSPHATE ION | Authors: | Hamza, A, Williamson, Z.A, Reed, R.W, Sikora, A.E, Korotkov, K.V. | Deposit date: | 2016-09-11 | Release date: | 2017-02-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Peptide Inhibitors Targeting the Neisseria gonorrhoeae Pivotal Anaerobic Respiration Factor AniA. Antimicrob. Agents Chemother., 61, 2017
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5HES
| Human leucine zipper- and sterile alpha motif-containing kinase (ZAK, MLT, HCCS-4, MRK, AZK, MLTK) in complex with vemurafenib | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase MLT, N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide | Authors: | Mathea, S, Salah, E, Abdul Azeez, K.R, Tallant, C, Szklarz, M, Chaikuad, A, Shrestha, B, Sorrell, F.J, Elkins, J.M, Shrestha, L, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | Deposit date: | 2016-01-06 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure of the Human Protein Kinase ZAK in Complex with Vemurafenib. Acs Chem.Biol., 11, 2016
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8V5Y
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6ETO
| Atomic resolution structure of RNase A (data collection 5) | Descriptor: | ISOPROPYL ALCOHOL, Ribonuclease pancreatic | Authors: | Caterino, M, Vergara, A, Merlino, A. | Deposit date: | 2017-10-27 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | The Alkylquinolone Repertoire of Pseudomonas aeruginosa is Linked to Structural Flexibility of the FabH-like 2-Heptyl-3-hydroxy-4(1H)-quinolone (PQS) Biosynthesis Enzyme PqsBC. Chembiochem, 2018
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5L1H
| AMPA subtype ionotropic glutamate receptor GluA2 in complex with noncompetitive inhibitor GYKI53655 | Descriptor: | (8R)-5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2 | Authors: | Yelshanskaya, M.V, Singh, A.K, Sampson, J.M, Sobolevsky, A.I. | Deposit date: | 2016-07-29 | Release date: | 2016-10-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.801 Å) | Cite: | Structural Bases of Noncompetitive Inhibition of AMPA-Subtype Ionotropic Glutamate Receptors by Antiepileptic Drugs. Neuron, 91, 2016
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7K4D
| Cryo-EM structure of human TRPV6 in complex with (4- phenylcyclohexyl)piperazine inhibitor 3OG | Descriptor: | 5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one, CALCIUM ION, Transient receptor potential cation channel subfamily V member 6 | Authors: | Neuberger, A, Nadezhdin, K.D, Singh, A.K, Sobolevsky, A.I. | Deposit date: | 2020-09-15 | Release date: | 2020-12-09 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.66 Å) | Cite: | Inactivation-mimicking block of the epithelial calcium channel TRPV6. Sci Adv, 6, 2020
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8BW4
| PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | Descriptor: | (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide, PH-interacting protein | Authors: | Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | Deposit date: | 2022-12-06 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative To Be Published
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6B6K
| Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 6-methyl-2,3-dihydropyridazin-3-one | Descriptor: | 6-methylpyridazin-3-ol, DIMETHYL SULFOXIDE, Purine nucleoside phosphorylase | Authors: | Faheem, M, Neto, J.B, Collins, P, Pearce, N.M, Valadares, N.F, Bird, L, Pereira, H.M, Delft, F.V, Barbosa, J.A.R.G. | Deposit date: | 2017-10-02 | Release date: | 2018-10-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 3-methylpyridazin-1-ium-6-olate To Be Published
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5KMF
| Structure of CavAb in complex with nimodipine | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein, ... | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | Deposit date: | 2016-06-26 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs. Nature, 537, 2016
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7K8N
| Crystal structure of an anti-SARS-CoV-2 human neutralizing antibody Fab fragment, C102 | Descriptor: | C102 Fab Heavy Chain, C102 Fab Light Chain, DI(HYDROXYETHYL)ETHER, ... | Authors: | Jette, C.A, Barnes, C.O, Bjorkman, P.J. | Deposit date: | 2020-09-27 | Release date: | 2020-10-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies. Nature, 588, 2020
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7RBN
| Human DNA polymerase beta crosslinked complex, 20 min Ca to Mg exchange | Descriptor: | 2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol, DNA (5'-D(*CP*CP*GP*AP*CP*GP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3'), ... | Authors: | Kumar, A. | Deposit date: | 2021-07-06 | Release date: | 2022-03-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Interlocking activities of DNA polymerase beta in the base excision repair pathway. Proc.Natl.Acad.Sci.USA, 119, 2022
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8V8O
| Switchgrass Chalcone Isomerase-Like Protein | Descriptor: | Chalcone-flavonone isomerase family protein | Authors: | Lewis, J.A, Kang, C. | Deposit date: | 2023-12-05 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Structural and Interactional Analysis of the Flavonoid Pathway Proteins: Chalcone Synthase, Chalcone Isomerase and Chalcone Isomerase-like Protein. Int J Mol Sci, 25, 2024
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4Y9P
| PA3825-EAL Ca-CdG Structure | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, PA3825-EAL | Authors: | Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A. | Deposit date: | 2015-02-17 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | MucR and PA3825 EAL-phosphodiesterase domains from Pseudomonas aeruginosa suggest roles for three metals in the active site To Be Published
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5SWE
| Ligand-bound structure of adenine riboswitch aptamer domain converted in crystal from its ligand-free state using ligand mixing serial femtosecond crystallography | Descriptor: | ADENINE, Vibrio vulnificus strain 93U204 chromosome II, adenine riboswitch aptamer domain | Authors: | Stagno, J.R, Wang, Y.-X, Liu, Y, Bhandari, Y.R, Conrad, C.E, Nelson, G, Li, C, Wendel, D.R, White, T.A, Barty, A, Tuckey, R.A, Zatsepin, N.A, Grant, T.D, Fromme, P, Tan, K, Ji, X, Spence, J.C.H. | Deposit date: | 2016-08-08 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography. Nature, 541, 2017
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8V8N
| Switchgrass Chalcone Synthase C170S | Descriptor: | Chalcone synthase, GLYCEROL | Authors: | Lewis, J.A, Kang, C. | Deposit date: | 2023-12-05 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural and Interactional Analysis of the Flavonoid Pathway Proteins: Chalcone Synthase, Chalcone Isomerase and Chalcone Isomerase-like Protein. Int J Mol Sci, 25, 2024
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