7YVO
 
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH027/132 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH132 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7YVH
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH132 Fab | | Descriptor: | Spike glycoprotein, TH132 Fab heavy chain, TH132 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7YVM
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH272 Fab | | Descriptor: | Spike glycoprotein, TH281 Fab heavy chain, TH281 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7YVF
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH027 Fab | | Descriptor: | Spike glycoprotein, TH027 Fab heavy chain, TH027 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7YVI
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH236 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH236 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7YVJ
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH236 Fab | | Descriptor: | Spike glycoprotein, TH236 Fab heavy chain, TH236 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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6T5Q
 | | Human Carbonic anhydrase XII bound by 3,5-diphenylbenzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3,5-diphenylbenzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-10-16 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
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7SLY
 | | Vanin-1 complexed with Compound 27 | | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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7SLX
 | | Vanin-1 complexed with Compound 11 | | Descriptor: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-26 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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6T5P
 | | Human Carbonic anhydrase XII bound by 3,5-Di-tert-butylbenzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3,5-di~{tert}-butylbenzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-10-16 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
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7SLV
 | | Vanin-1 complexed with Compound 3 | | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-26 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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6T4P
 | | Human Carbonic anhydrase II bound by napthalene-1-sulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, SODIUM ION, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-10-14 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
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5EHP
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836 | | Descriptor: | 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2015-10-28 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.
J.Med.Chem., 59, 2016
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3IWR
 | | Crystal structure of class I chitinase from Oryza sativa L. japonica | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Chitinase | | Authors: | Kezuka, Y, Watanabe, T, Nonaka, T. | | Deposit date: | 2009-09-03 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Structure of full-length class I chitinase from rice revealed by X-ray crystallography and small-angle X-ray scattering.
Proteins, 78, 2010
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5FS4
 | | Bacteriophage AP205 coat protein | | Descriptor: | AP205 BACTERIOPHAGE COAT PROTEIN | | Authors: | Shishovs, M, Tars, K. | | Deposit date: | 2015-12-29 | | Release date: | 2016-09-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure of Ap205 Coat Protein Reveals Circular Permutation in Ssrna Bacteriophages.
J.Mol.Biol., 428, 2016
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8CLN
 | | Zearalenone lactonase from Streptomyces coelicoflavus, SeMet derivative for SAD phasing | | Descriptor: | Hydrolase | | Authors: | Puehringer, D, Grishkovskaya, I, Mlynek, G, Kostan, J. | | Deposit date: | 2023-02-17 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Bacterial Lactonases ZenA with Noncanonical Structural Features Hydrolyze the Mycotoxin Zearalenone.
Acs Catalysis, 14, 2024
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5MXR
 | | Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-330 Inhibitor | | Descriptor: | 5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid, ACETATE ION, Beta-lactamase VIM-2, ... | | Authors: | Docquier, J.D, De Luca, F, Benvenuti, M, Di Pisa, F, Pozzi, C, Mangani, S. | | Deposit date: | 2017-01-24 | | Release date: | 2018-03-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model.
Acs Infect Dis., 5, 2019
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3IRO
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8CLO
 | | Zearalenone lactonase from Streptomyces coelicoflavus | | Descriptor: | 1,2-ETHANEDIOL, Hydrolase | | Authors: | Puehringer, D, Grishkovskaya, I, Mlynek, G, Kostan, J. | | Deposit date: | 2023-02-17 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Bacterial Lactonases ZenA with Noncanonical Structural Features Hydrolyze the Mycotoxin Zearalenone.
Acs Catalysis, 14, 2024
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5NGU
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-20 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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5NHV
 | | Human Erk2 with an Erk1/2 inhibitor | | Descriptor: | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | | Deposit date: | 2017-03-22 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
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3INV
 | | Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH, dUMP AND C-448 ANTIFOLATE | | Descriptor: | 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y. | | Deposit date: | 2009-08-13 | | Release date: | 2010-07-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
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3IRN
 | | Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH AND Cycloguanil | | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y. | | Deposit date: | 2009-08-24 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
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5KAE
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7RCU
 | | Synthetic Max homodimer mimic in complex with DNA | | Descriptor: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 2-(2,5-dioxopyrrolidin-1-yl)acetamide, ACETAMIDE, ... | | Authors: | Speltz, T, Qiao, Z, Shangguan, S, Fanning, S, Greene, J, Moellering, R. | | Deposit date: | 2021-07-08 | | Release date: | 2022-09-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Targeting MYC with modular synthetic transcriptional repressors derived from bHLH DNA-binding domains.
Nat.Biotechnol., 41, 2023
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