7K5H
 
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-66 | | Descriptor: | 4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells.
Acs Infect Dis., 7, 2021
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7K6I
 | | Carbonic Anhydrase II complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-20 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.406 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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7K8P
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7K95
 | | Crystal structure of human CPSF30 in complex with hFip1 | | Descriptor: | Isoform 2 of Cleavage and polyadenylation specificity factor subunit 4, Pre-mRNA 3'-end-processing factor FIP1, ZINC ION | | Authors: | Hamilton, K, Tong, L. | | Deposit date: | 2020-09-28 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular mechanism for the interaction between human CPSF30 and hFip1.
Genes Dev., 34, 2020
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7K9R
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain | | Descriptor: | CHLORIDE ION, Hsp90-like protein | | Authors: | Kuntz, D.A, Kenney, T, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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7JJC
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7JJV
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7JJ9
 | | Crystal structure of Zn(II)-bound AdcA from Streptococcus pneumoniae | | Descriptor: | CHLORIDE ION, ZINC ION, Zinc-binding lipoprotein AdcA | | Authors: | Luo, Z, More, J.R, Kobe, B, McDevitt, C.A. | | Deposit date: | 2020-07-24 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A Trap-Door Mechanism for Zinc Acquisition by Streptococcus pneumoniae AdcA.
Mbio, 12, 2021
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7JO1
 | | Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butyramide | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide, ... | | Authors: | Andring, J.T, McKenna, R. | | Deposit date: | 2020-08-05 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone.
J.Med.Chem., 63, 2020
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7JOB
 | | Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide, ... | | Authors: | Andring, J.T, McKenna, R. | | Deposit date: | 2020-08-06 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.381 Å) | | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone.
J.Med.Chem., 63, 2020
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7JOV
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7JX5
 | | Crystal Structure of N-Phenylalanine Peptoid-modified Collagen Triple Helix | | Descriptor: | Collagen mimetic peptide with N-Phenylalanine guest | | Authors: | Yu, M.S, Whitby, F.G, Hill, C.P, Kessler, J.L, Yang, L.D. | | Deposit date: | 2020-08-26 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Peptoid Residues Make Diverse, Hyperstable Collagen Triple-Helices
J.Am.Chem.Soc., 143, 2021
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7JRX
 | | Crystal structure of the R64F mutant of Bauhinia Bauhinioides complexed with Bovine Chymotrypsin | | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | | Authors: | Li, M, Wlodawer, A, Gustchina, A. | | Deposit date: | 2020-08-13 | | Release date: | 2021-07-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI.
Acta Crystallogr D Struct Biol, 77, 2021
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7JR1
 | | Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Bovine Trypsin | | Descriptor: | Cationic trypsin, Kunitz-type inihibitor, SODIUM ION, ... | | Authors: | Li, M, Wlodawer, A, Gustchina, A. | | Deposit date: | 2020-08-11 | | Release date: | 2021-07-21 | | Last modified: | 2021-08-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI.
Acta Crystallogr D Struct Biol, 77, 2021
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7JQK
 | | Crystal structure of the R64A mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4 | | Descriptor: | CADMIUM ION, CHLORIDE ION, Kallikrein-4, ... | | Authors: | Li, M, Wlodawer, A, Gustchina, A. | | Deposit date: | 2020-08-11 | | Release date: | 2021-07-21 | | Last modified: | 2021-08-11 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI.
Acta Crystallogr D Struct Biol, 77, 2021
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7JQV
 | | Crystal structure of the R64F mutant of Bauhinia Bauhinioides Kallikrein Inhibitor complexed with Human Kallikrein 4 | | Descriptor: | CHLORIDE ION, Kallikrein 4 (Prostase, enamel matrix, ... | | Authors: | Li, M, Wlodawer, A, Gustchina, A. | | Deposit date: | 2020-08-11 | | Release date: | 2021-07-21 | | Last modified: | 2021-08-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural studies of complexes of kallikrein 4 with wild-type and mutated forms of the Kunitz-type inhibitor BbKI.
Acta Crystallogr D Struct Biol, 77, 2021
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7JVX
 | | Crystal structure of PTEN (aa 7-353 followed by spacer TGGGSGGTGGGSGGTGGGCY ligated to peptide pSDpTpTDpSDPENEPFDED) | | Descriptor: | PHOSPHATE ION, Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN | | Authors: | Dempsey, D, Phan, K, Cole, P, Gabelli, S.B. | | Deposit date: | 2020-08-24 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The structural basis of PTEN regulation by multi-site phosphorylation.
Nat.Struct.Mol.Biol., 28, 2021
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7JKA
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7JLH
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7JLI
 | | Crystal structure of Bacillus subtilis UppS | | Descriptor: | DI(HYDROXYETHYL)ETHER, Isoprenyl transferase | | Authors: | Workman, S.D, Strynadka, N.C.J. | | Deposit date: | 2020-07-29 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Insights into the Inhibition of Undecaprenyl Pyrophosphate Synthase from Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
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7JLR
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7GDG
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with DAR-DIA-23aa0b97-14 (Mpro-x10996) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-N'-(pyridin-3-yl)urea | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.811 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GGO
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-8b8a49e1-4 (Mpro-x12682) | | Descriptor: | (4R)-6-chloro-N-[(4R)-2-oxopiperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.687 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GGP
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-29506327-1 (Mpro-x12686) | | Descriptor: | (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GDU
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-SGC-a8a902d9-1 (Mpro-x11225) | | Descriptor: | (3R)-3-(4-hydroxypiperidin-1-yl)-N-(4-methylpyridin-3-yl)-3-(thiophen-3-yl)propanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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