8R12
 
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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7Q1R
 | | A de novo designed homo-dimeric antiparallel coiled coil apCC-Di | | Descriptor: | ETHANOL, SODIUM ION, apCC-Di | | Authors: | Shanmugaratnam, S, Rhys, G.G, Dawson, W.M, Woolfson, D.N, Hocker, B. | | Deposit date: | 2021-10-20 | | Release date: | 2022-07-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | De novo designed peptides for cellular delivery and subcellular localisation.
Nat.Chem.Biol., 18, 2022
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7TC5
 | | All Phe-Azurin variant - F15Y | | Descriptor: | Azurin, COPPER (II) ION, NITRATE ION, ... | | Authors: | Fedoretz-Maxwell, B.P, Worrall, L.J, Strynadka, N.C.J, Warren, J.J. | | Deposit date: | 2021-12-22 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The Impact of Second Coordination Sphere Methionine-Aromatic Interactions in Copper Proteins.
Inorg.Chem., 61, 2022
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7SQ4
 | | Designed trefoil knot protein, variant 2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Designed trefoil knot protein, variant 2, ... | | Authors: | Takushi, B, Doyle, L, Stoddard, B.L, Bradley, P. | | Deposit date: | 2021-11-04 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.493 Å) | | Cite: | De novo design of knotted tandem repeat proteins.
Nat Commun, 14, 2023
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7SQ3
 | | Designed trefoil knot protein, variant 1 | | Descriptor: | CHLORIDE ION, Designed trefoil knot protein, variant 1, ... | | Authors: | Takushi, B, Doyle, L, Stoddard, B.L, Bradley, P. | | Deposit date: | 2021-11-04 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.453 Å) | | Cite: | De novo design of knotted tandem repeat proteins.
Nat Commun, 14, 2023
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8R11
 | | Structure of compound 7 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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1BK9
 | | PHOSPHOLIPASE A2 MODIFIED BY PBPB | | Descriptor: | 1,4-BUTANEDIOL, CALCIUM ION, PHOSPHOLIPASE A2, ... | | Authors: | Zhao, H, Tang, L, Wang, X, Lin, Z, Zhou, Y. | | Deposit date: | 1998-07-16 | | Release date: | 1999-03-02 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a snake venom phospholipase A2 modified by p-bromo-phenacyl-bromide.
Toxicon, 36, 1998
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7T1K
 | | Crystal structure of a superbinder Fes SH2 domain (sFes1) in complex with a high affinity phosphopeptide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MALONATE ION, ... | | Authors: | Martyn, G.D, Singer, A.U, Veggiani, G, Kurinov, I, Sicheri, F, Sidhu, S.S. | | Deposit date: | 2021-12-02 | | Release date: | 2022-08-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Engineered SH2 Domains for Targeted Phosphoproteomics.
Acs Chem.Biol., 17, 2022
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8R14
 | | Structure of compound 11 bound to SARS-CoV-2 main protease | | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.336 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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7T1L
 | | Crystal structure of a superbinder Fes SH2 domain (sFesS) in complex with a high affinity phosphopeptide | | Descriptor: | CHLORIDE ION, SODIUM ION, Synthetic phosphotyrosine-containing Ezrin-derived peptide, ... | | Authors: | Martyn, G.D, Singer, A.U, Veggiani, G, Kurinov, I, Sicheri, F, Sidhu, S.S. | | Deposit date: | 2021-12-02 | | Release date: | 2022-08-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Engineered SH2 Domains for Targeted Phosphoproteomics.
Acs Chem.Biol., 17, 2022
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8RNY
 | | Hen Egg White Lysozyme soaked with with [H2Ind][trans-RuCl4(DMSO)(HInd)] | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Oszajca, M, Flejszar, M, Szura, A, Drozdz, P, Brindell, M, Kurpiewska, K. | | Deposit date: | 2024-01-11 | | Release date: | 2024-02-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Exploring the coordination chemistry of ruthenium complexes with lysozymes: structural and in-solution studies.
Front Chem, 12, 2024
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8QYT
 | | Human Pyridoxine-5'-phosphate oxidase in complex with PLP | | Descriptor: | BETA-MERCAPTOETHANOL, FLAVIN MONONUCLEOTIDE, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Antonelli, L, Ilari, A, Fiorillo, A. | | Deposit date: | 2023-10-26 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Identification of the pyridoxal 5'-phosphate allosteric site in human pyridox(am)ine 5'-phosphate oxidase.
Protein Sci., 33, 2024
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8S9W
 | | Murine S100A7/S100A15 in presence of calcium | | Descriptor: | ACETATE ION, CALCIUM ION, GLYCEROL, ... | | Authors: | Harrison, S.A, Naretto, A, Balakrishnan, S, Chazin, W.J. | | Deposit date: | 2023-03-30 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Comparative analysis of the physical properties of murine and human S100A7: Insight into why zinc piracy is mediated by human but not murine S100A7.
J.Biol.Chem., 299, 2023
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7SNO
 | | Structure of Bacple_01701(H214N), a 6-O-galactose porphyran sulfatase | | Descriptor: | 1,2-ETHANEDIOL, 6-O-sulfo-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose-(1-4)-6-O-sulfo-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose, Arylsulfatase, ... | | Authors: | Ulaganathan, T, Cygler, M. | | Deposit date: | 2021-10-28 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The porphyran degradation system of the human gut microbiota is complete, phylogenetically diverse and geographically structured across Asian populations
Biorxiv, 2023
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7SNJ
 | | Structure of Bacple_01701, a 6-O-galactose porphyran sulfatase | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Arylsulfatase, ... | | Authors: | Ulaganathan, T, Cygler, M. | | Deposit date: | 2021-10-28 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | The porphyran degradation system of the human gut microbiota is complete, phylogenetically diverse and geographically structured across Asian populations
Biorxiv, 2023
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7Q1N
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q1P
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q2T
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7SZU
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7Q5C
 | | Crystal structure of OmpG in space group 96 | | Descriptor: | Outer membrane porin G, SODIUM ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Nguyen, T.T.M, Khan, A.R, Barringer, R, McManus, J.J, Race, P.R. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.717 Å) | | Cite: | Experimental phase diagrams to optimise OmpG
To Be Published
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8RT2
 | | Hen Egg White Lysozyme Crystallized with Bioassembler on Earth | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | | Authors: | MacCarthy, C, Koudan, E.V, Petrov, S.V, Levin, A.A, Khesuani, Y.D, Borshchevskiy, V. | | Deposit date: | 2024-01-25 | | Release date: | 2024-03-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Hen Egg White Lysozyme Crystallized with Bioassembler on Earth
To Be Published
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7Q1O
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q5F
 | | Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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7Q5E
 | | Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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