7JG5
 
 | | Cryo-EM structure of bedaquiline-free Mycobacterium smegmatis ATP synthase rotational state 1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | | Authors: | Guo, H, Courbon, G.M, Rubinstein, J.L. | | Deposit date: | 2020-07-18 | | Release date: | 2020-08-19 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline.
Nature, 589, 2021
|
|
7JG7
 | | Cryo-EM structure of bedaquiline-free Mycobacterium smegmatis ATP synthase rotational state 3 (backbone model) | | Descriptor: | ATP synthase epsilon chain, ATP synthase gamma chain, ATP synthase subunit a, ... | | Authors: | Guo, H, Courbon, G.M, Rubinstein, J.L. | | Deposit date: | 2020-07-18 | | Release date: | 2020-08-19 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline.
Nature, 589, 2021
|
|
1AC4
 | | VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (2,3,4-TRIMETHYL-1,3-THIAZOLE) | | Descriptor: | 2,3,4-TRIMETHYL-1,3-THIAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-12 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Variation in strength of an unconventional C-H to O hydrogen bond in an engineered protein cavity
J.Am.Chem.Soc., 119, 1997
|
|
1AEU
 | | SPECIFICITY OF LIGAND BINDING IN A POLAR CAVITY OF CYTOCHROME C PEROXIDASE (2-METHYLIMIDAZOLE) | | Descriptor: | 2-METHYLIMIDAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-25 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity.
Nat.Struct.Biol., 3, 1996
|
|
1AET
 | | VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (1-METHYLIMIDAZOLE) | | Descriptor: | 1-METHYLIMIDAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-25 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity.
Nat.Struct.Biol., 3, 1996
|
|
1AES
 | | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (IMIDAZOLE) | | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-25 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity.
Nat.Struct.Biol., 3, 1996
|
|
1AC8
 | | VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (3,4,5-TRIMETHYLTHIAZOLE) | | Descriptor: | 3,4,5-TRIMETHYL-1,3-THIAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-14 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Variation in strength of an unconventional C-H to O hydrogen bond in an engineered protein cavity
J.Am.Chem.Soc., 119, 1997
|
|
1AEV
 | | INTRODUCTION OF NOVEL SUBSTRATE OXIDATION INTO CYTOCHROME C PEROXIDASE BY CAVITY COMPLEMENTATION: OXIDATION OF 2-AMINOTHIAZOLE AND COVALENT MODIFICATION OF THE ENZYME (2-AMINOTHIAZOLE) | | Descriptor: | 2-AMINOTHIAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Fitzgerald, M.M, Jensen, G.M, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-25 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Introduction of novel substrate oxidation into cytochrome c peroxidase by cavity complementation: oxidation of 2-aminothiazole and covalent modification of the enzyme.
Biochemistry, 36, 1997
|
|
5RHD
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193) | | Descriptor: | 1-[4-(methylsulfonyl)phenyl]piperazine, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
|
|
1JPO
 | | LOW TEMPERATURE ORTHORHOMBIC LYSOZYME | | Descriptor: | LYSOZYME | | Authors: | Bradbrook, G.M, Helliwell, J.R, Habash, J. | | Deposit date: | 1997-07-03 | | Release date: | 1997-11-12 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Time-Resolved Biological and Perturbation Chemical Crystallography: Laue and Monochromatic Developments
Time-Resolved Electron and X-Ray Diffraction; 13-14 July 1995, San Diego, California (in: Proc.Spie-Int.Soc.Opt.Eng., V.2521), 1995
|
|
7JSQ
 | | Refined structure of the C-terminal domain of DNAJB6b | | Descriptor: | DnaJ homolog subfamily B member 6 | | Authors: | Karamanos, T.K, Clore, G.M. | | Deposit date: | 2020-08-15 | | Release date: | 2020-12-02 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | An S/T motif controls reversible oligomerization of the Hsp40 chaperone DNAJB6b through subtle reorganization of a beta sheet backbone.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
7KCH
 | | Myosin XI-F-actin complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Gong, R, Alushin, G.M. | | Deposit date: | 2020-10-05 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.33 Å) | | Cite: | Optical control of fast and processive engineered myosins in vitro and in living cells.
Nat.Chem.Biol., 17, 2021
|
|
7LHX
 | | Human U1A protein with F37M and F77M mutations for improved phasing | | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, SODIUM ION, ... | | Authors: | Jenkins, J.L, Lippa, G.M, Wedekind, J.E. | | Deposit date: | 2021-01-26 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Affinity and Structural Analysis of the U1A RNA Recognition Motif with Engineered Methionines to Improve Experimental Phasing
Crystals, 11, 2021
|
|
7LHL
 | |
5RHC
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib053 (Mpro-x2119) | | Descriptor: | (E)-1-(1H-imidazol-2-yl)methanimine, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
|
|
5RHB
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097) | | Descriptor: | (E)-1-(pyrimidin-2-yl)methanimine, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
|
|
5TYI
 | | Grb7 SH2 with bicyclic peptide containing pY mimetic | | Descriptor: | Growth factor receptor-bound protein 7, Peptide inhibitor | | Authors: | Watson, G.M, Wilce, M.C.J, Wilce, J.A. | | Deposit date: | 2016-11-20 | | Release date: | 2017-11-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target.
J. Med. Chem., 60, 2017
|
|
5U1Q
 | | Grb7-SH2 with bicyclic peptide inhibitor | | Descriptor: | CHLORIDE ION, Growth factor receptor-bound protein 7, LYS-PHE-GLU-GLY-TYR-ASP-ASN-GLU-CST | | Authors: | Watson, G.M, Wilce, M.C.J, Wilce, J.A. | | Deposit date: | 2016-11-28 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target.
J. Med. Chem., 60, 2017
|
|
5U06
 | | Grb7-SH2 with bicyclic peptide inhibitor containing a pY mimetic | | Descriptor: | Growth factor receptor-bound protein 7, POTASSIUM ION, bicyclic peptide inhibitor: LYS-PHE-GLU-GLY-CMF-ASP-ASN-GLU-CST | | Authors: | Watson, G.M, Wilce, J.A. | | Deposit date: | 2016-11-22 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target.
J. Med. Chem., 60, 2017
|
|
5S71
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with FUZS-5 | | Descriptor: | 5'-thiothymidine, CITRIC ACID, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Bege, M, Bajusz, D, BorbAs, A, Keseru, G.M, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | Deposit date: | 2020-11-13 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.941 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
|
|
5TWV
 | | Cryo-EM structure of the pancreatic ATP-sensitive K+ channel SUR1/Kir6.2 in the presence of ATP and glibenclamide | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family C member 8, ATP-sensitive inward rectifier potassium channel 11 | | Authors: | Martin, G.M, Yoshioka, C, Chen, J.Z, Shyng, S.L. | | Deposit date: | 2016-11-14 | | Release date: | 2017-01-25 | | Last modified: | 2019-12-25 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Cryo-EM structure of the ATP-sensitive potassium channel illuminates mechanisms of assembly and gating.
Elife, 6, 2017
|
|
1W9N
 | | Isolation and characterization of epilancin 15X, a novel antibiotic from a clinical strain of Staphylococcus epidermidis | | Descriptor: | EPILANCIN 15X | | Authors: | Ekkelenkamp, M, Hanssen, M.G.M, Hsu, S.-T.D, de Jong, A, Milatovic, D, Verhoef, J, van Nuland, N.A.J. | | Deposit date: | 2004-10-14 | | Release date: | 2005-04-01 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Isolation and structural characterization of epilancin 15X, a novel lantibiotic from a clinical strain of Staphylococcus epidermidis.
FEBS Lett., 579, 2005
|
|
4FCP
 | | Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine | | Authors: | Davies, N.G.M, Browne, H, Davies, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
|
|
7AQM
 | | ADP-ribosylserine hydrolase ARH3 of Latimeria chalumnae in complex with alpha-1''-O-methyl-ADP-ribose (meADPr) | | Descriptor: | ADP-ribosylhydrolase like 2, Adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere, MAGNESIUM ION | | Authors: | Rack, J.G.M, Zorzini, V, Ahel, I. | | Deposit date: | 2020-10-22 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal.
Nat Commun, 12, 2021
|
|
7ARW
 | | Structure of human ARH3 E41A bound to alpha-NAD+ and magnesium | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADP-ribose glycohydrolase ARH3, ... | | Authors: | Rack, J.G.M, Zorzini, V, Ahel, I. | | Deposit date: | 2020-10-26 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal.
Nat Commun, 12, 2021
|
|
